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기본 정보
- CAS
3652-31-1- 표준 SMILES
Cn1c(-c2cccnc2)n[nH]c1=S- InChIKey
FTWADHGHCZRHFC-UHFFFAOYSA-N- 분자식
- C8H8N4S
- 평균 분자량
- 192.24 g/mol
- 단동위원소 질량
- 192.04696745
이름 및 식별자
- 우선 이름
- 4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 4-methyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
- 영어명
- 4-Methyl-5-pyridin-3-yl-4H-[1,2,4]triazole-3-thiol
- 분자식
- C8H8N4S
- 분자량
- 192.24
이름 및 동의어
4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiolRefChem:525337829-495-93652-31-14-Methyl-5-pyridin-3-yl-4H-[1,2,4]triazole-3-thiol4-methyl-5-pyridin-3-yl-4H-1,2,4-triazole-3-thiol4-Methyl-5-(pyrid-3yl)-4H-1,2,4-triazole-3-thiol4-methyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thioneMFCD007983764-Methyl-5-(3-pyridinyl)-4h-1,2,4-triazole-3-thiolPyridine, 3-(3-mercapto-4-methyl-5-(4H-1,2,4-triazolyl))-4-methyl-5-(3-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
이름 더 보기
4-methyl-5-(3-pyridyl)-2H-1,2,4-triazole-3-thione4-methyl-5-pyridin-3-yl-2H-1,2,4-triazole-3-thione4H-1,2,4-Triazole-3-thiol, 4-methyl-5-(3-pyridinyl)-4-Methyl-5-(3-pyridinyl)-2H-1,2,4-triazole-3(4H)-thione3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-methyl-5-(3-pyridinyl)-
4-methyl-5-(3-pyridyl)-1,2,4-triazole-3-thiol4-methyl-5-(3-pyridyl)-4h-1,2,4-triazole-3-thiol4-methyl-5-(pyridin-3-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione4-methyl-5-pyridin-3-yl-2,4-dihydro-3H-1,2,4-triazole-3-thioneBRN 05192803-Mercapto-4-methyl-5-(3-pyridyl)-1,2,4-triazole4H-1,2,4-Triazole-3-thiol, 4-methyl-5-(3-pyridyl)-SCHEMBL1544974
데이터베이스 식별자
- CAS
3652-31-1- PubChem CID
- 757582
- DTXSID
DTXSID70190023- EC Number
- 829-495-9
- Nikkaji
- J51.326A
물성
구조 계산 물성보충 중
- XLogP
- 0.6
- 극성 표면적
- 72.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 251
물리화학적 성질
- 녹는점
- 183 · 183-184 °C
- 끓는 점
- 294.6 · 294.6±32.0 °C(Predicted)
- 밀도
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 8.38 · 8.38±0.20(Predicted)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)
안전 데이터
- 독성
- mouse,LD50,oral,850mg/kg (850mg/kg),Journal of Medicinal Chemistry. Vol. 8, Pg. 676, 1965.
- HS 번호
- 2933998090
- 위험 등급
- IRRITANT
화학 및 산업
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