5-(2-Furyl)-4h-1,2,4-triazol-3-amine

HCID 10034780CAS 3663-61-4

기본 정보

표준 SMILES: Nc1n[nH]c(-c2ccco2)n1
InChIKey: PXCDIRKSCUAMKA-UHFFFAOYSA-N
분자식: C6H6N4O
평균 분자량: 150.14 g/mol
단동위원소 질량: 150.05416081

이름 및 식별자

우선 이름: 5-(2-Furyl)-4h-1,2,4-triazol-3-amine
IUPAC: 5-(furan-2-yl)-1H-1,2,4-triazol-3-amine
영어명: 1H-1,2,4-Triazol-3-amine,5-(2-furanyl)-(9CI)
분자식: C6H6N4O
분자량: 150.14

이름 및 동의어

3-(furan-2-yl)-1H-1,2,4-triazol-5-amine5-(2-furyl)-4H-1,2,4-triazol-3-amineRefChem:529530816-780-83663-61-43-(2-furyl)-1H-1,2,4-triazol-5-amine5-(Furan-2-yl)-1H-1,2,4-triazol-3-amineMFCD121984241H-1,2,4-Triazol-3-amine,5-(2-furanyl)-(9CI)5-Amino-3-(2-furyl)-1H-1,2,4-triazole5-(furan-2-yl)-4H-1,2,4-triazol-3-amine1H-1,2,4-triazol-5-amine, 3-(2-furanyl)-

이름 더 보기

5-furan-2-yl-1H-1,2,4-triazol-3-amine[5-(2-furyl)-1H-1,2,4-triazol-3-yl]amine5-(furan-2-yl)-2H-1,2,4-triazol-3-amine - [AC79990]

5-(2-furyl)-1H-1,2,4-triazol-3-amine5-(furan-2-yl)-2H-1,2,4-triazol-3-amineSCHEMBL8731561CHEMBL4539447SCHEMBL12282580DTXSID10434433PXCDIRKSCUAMKA-UHFFFAOYSA-NALBB-017029

데이터베이스 식별자

CAS: 3663-61-4
PubChem CID: 10034780
DTXSID: DTXSID10434433
ChEMBL: CHEMBL4539447
EC Number: 816-780-8
Nikkaji: J2.704.349F

물성

구조 계산 물성

XLogP: 0.4
극성 표면적: 80.7 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 143

물리화학적 성질

녹는점: 211 · 211-212 °C
끓는 점: 413.8 · 413.8±37.0 °C(Predicted)
밀도: 1.435 · 1.435±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
산도 계수 (pKa): 10.78 · 10.78±0.40(Predicted)
InChI: InChI=1S/C6H6N4O/c7-6-8-5(9-10-6)4-2-1-3-11-4/h1-3H,(H3,7,8,9,10)
InChIKey: PXCDIRKSCUAMKA-UHFFFAOYSA-N
SMILES: N1C(N)=NC(C2=CC=CO2)=N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.