4-(4-ethylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
기본 정보
- CAS
957354-56-2- 표준 SMILES
CCc1ccc(-n2c(S)nnc2Cn2nc(C(F)(F)F)cc2C)cc1- InChIKey
MMDRUAYDQKRTRA-UHFFFAOYSA-N- 분자식
- C16H16F3N5S
- 평균 분자량
- 367.4 g/mol
이름 및 식별자
- 우선 이름
- 4-(4-ethylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
- IUPAC
- 4-(4-ethylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
- 영어명
- 4-(4-ethylphenyl)-5-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4H-1,2,4-triazol-3-yl hydrosulfide
- 분자식
- C16H16F3N5S
- 분자량
- 367.3919496
이름 및 동의어
4-(4-ethylphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione4-(4-ethylphenyl)-5-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4H-1,2,4-triazol-3-yl hydrosulfideSMR000160278MLS000545521CHEMBL1484119HMS2434O16STK302789AKOS003761796AK-968/419248554-(4-ETHYLPHENYL)-5-{[5-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]METHYL}-4H-1,2,4-TRIAZOL-3-YLHYDROSULFIDE4-(4-ethylphenyl)-5-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4H-1,2,4-triazole-3-thiol957354-56-2
데이터베이스 식별자
- CAS
957354-56-2- ChEMBL
CHEMBL1484119
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 77.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 530
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