기본 정보
- CAS
860784-96-9- 표준 SMILES
Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1ccc(F)cc1- InChIKey
JNHUHQXCBNCSAN-UHFFFAOYSA-N- 분자식
- C15H9ClF4N4O
- 평균 분자량
- 372.7 g/mol
이름 및 식별자
- 우선 이름
- 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-fluorophenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
- IUPAC
- 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-one
- 영어명
- 2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-fluorophenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
- 분자식
- C15H9ClF4N4O
- 분자량
- 372.7
이름 및 동의어
860784-96-92-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-fluorophenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-one1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(4-fluorophenyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-oneMLS000763872CHEMBL1486099HMS2719O18AKOS005081478SMR00033649412T-08042-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)-4-(4-fluorophenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one3H-1,2,4-Triazol-3-one, 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-fluorophenyl)-2,4-dihydro-5-methyl-
데이터베이스 식별자
- CAS
860784-96-9- ChEMBL
CHEMBL1486099
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 48.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 550
물리화학적 성질
- 끓는 점
- 417.8 · 417.8±55.0 °C(Predicted)
- 밀도
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -0.22 · -0.22±0.39(Predicted)
화학 및 산업
공급사2 곳
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
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