기본 정보
- CAS
16691-43-3- 표준 SMILES
Nc1nc(=S)[nH][nH]1- InChIKey
WZUUZPAYWFIBDF-UHFFFAOYSA-N- 분자식
- C2H4N4S
- 평균 분자량
- 116.15 g/mol
- 단동위원소 질량
- 116.01566732
개요
structure in first source
이름 및 식별자
- 우선 이름
- 3-Amino-5-mercapto-1,2,4-triazole
- IUPAC
- 5-amino-1,2-dihydro-1,2,4-triazole-3-thione
- 현지명
- 3-아미노-5-머캅토-1,2,4-트리아졸
- 영어명
- 3-Amino-5-mercapto-1,2,4-triazole
- 분자식
- C2H4N4S
- 분자량
- 116.14
이름 및 동의어
3-Amino-5-mercapto-1,2,4-triazole16691-43-33-Amino-1,2,4-triazole-5-thiol3-Imino-5-thiourazole5-Amino-4H-1,2,4-Triazole-3-Thiol3H-1,2,4-Triazole-3-thione, 5-amino-1,2-dihydro-s-Triazole-3-thiol, 5-amino-5-amino-1,2-dihydro-3H-1,2,4-triazole-3-thione1,2,4-Triazolidine-3-thione, 5-imino-DTXSID7044849NSC-145149353F2D8L1Z
이름 더 보기
3-아미노-5-머캅토-1,2,4-트리아졸4-triazolidine-3-thione,5-imino-23-ATMent613883-Amino-5-mercapto-1
NSC-34807DTXCID5024849RefChem:531934240-735-6Iminothiourazole3-amino-1H-1,2,4-triazole-5-thiol5-amino-1,2-dihydro-1,2,4-triazole-3-thione5-amino-1H-1,2,4-triazole-3-thiol
데이터베이스 식별자
- CAS
16691-43-3- PubChem CID
- 2723869
- DTXSID
DTXSID7044849- ChEMBL
CHEMBL3187666- UNII
- 353F2D8L1Z
물성
구조 계산 물성
- XLogP
- -0.8
- 극성 표면적
- 94.5 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 7
- 형식 전하
- 0
- 복잡도
- 128
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Triazoles
Physical Description
Dry Powder
Off-white solid with odor of "stench"; [MSDSonline]
물리화학적 성질
- 녹는점
- 300 °C · >300 °C(lit.)
- 끓는 점
- 201.2 · 201.2±23.0 °C(Predicted)
- 밀도
- 1.42 · 1.420 (estimate)
- 굴절률
- 1.5605 · 1.5605 (estimate)
- 저장 조건
- Keep in dark place,Inert atmosphere,Room temperature
- 용해도
- 25 mg/mL, · 물: 용해성 25mg/mL, 투명하고 희미한 노란색~노란색
- 산도 계수 (pKa)
- 12.57 · 12.57±0.20(Predicted)
- 물리적 상태
- 결정성 분말
- 색상
- 흰색~밝은 베이지
- 수용성
- 뜨거운 물에 용해됨
- BRN
- 112404 · 112404
- InChI
- InChI=1S/C2H4N4S/c3-1-4-2(7)6-5-1/h(H4,3,4,5,6,7)
- InChIKey
- WZUUZPAYWFIBDF-UHFFFAOYSA-N
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 53.9% (55 of 102) of all reports.
Warning
H315 (46.1%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 102 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: 3H-1,2,4-Triazole-3-thione, 5-amino-1,2-dihydro-
3H-1,2,4-Triazole-3-thione, 5-amino-1,2-dihydro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3H-1,2,4-Triazole-3-thione, 5-amino-1,2-dihydro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: 3-amino-1,2,4-triazole-5-thiol (EC: 240-735-6)
3H-1,2,4-Triazole-3-thione, 5-amino-1,2-dihydro-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin, eye, and respiratory tract irritant; [MSDSonline] Eight cases of occupational asthma were identified in a chemical plant producing DE-498, a herbicide, and the likely cause was 3-amino-5-mercapto-1,2,4-triazole; [Reference #1]
Hazard Classes and CategoriesSkin Irrit. 2 (46.1%)
독성 정보
Adverse EffectsAsthma - Reversible bronchoconstriction (narrowing of bronchioles) initiated by the inhalation of irritating or allergenic agents.
화학 및 산업
용도 및 제조
UsesUsed to produce DE-498, a herbicide; [Reference #1]
U.S. Production2023: 23,986 lb
Industry UsesIntermediate
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
3H-1,2,4-Triazole-3-thione, 5-amino-1,2-dihydro-: ACTIVE
응용 분야
용도3-Amino-1,2,4-triazole-5-thiol was used to study the inhibition of corrosion of iron in 3.5% NaCl solutions by low concentrations of ATT and 1,1′-thiocarbonyldiimidazole. It was used to prepare surface-enhanced Raman scattering based pH nano- and microsensor using silver nanoparticles.
일반 설명3-Amino-1,2,4-triazole-5-thiol inhibits corrosion of copper in aerated acidic chloride pickling solutions.
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