기본 정보
- CAS
860786-15-8- 표준 SMILES
Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl- InChIKey
SHPZIEQHGYLJJQ-UHFFFAOYSA-N- 분자식
- C17H14ClF3N6O3
- 평균 분자량
- 442.8 g/mol
- 단동위원소 질량
- 442.0768005
이름 및 식별자
- 우선 이름
- 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-5-methyl-2-(4-nitrobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
- IUPAC
- 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one
- 영어명
- 4-[[3-CHLORO-5-(TRIFLUOROMETHYL)-2-PYRIDINYL](METHYL)AMINO]-5-METHYL-2-(4-NITROBENZYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE
- 분자식
- C17H14ClF3N6O3
- 분자량
- 442.78
이름 및 동의어
860786-15-84-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-5-methyl-2-(4-nitrobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-3-methyl-1-[(4-nitrophenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-methylamino]-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-oneSMR000126226MLS000541368CHEMBL1496535HMS2332G18AKOS00508138612T-02104-((3-Chloro-5-(trifluoromethyl)pyridin-2-yl)(methyl)amino)-5-methyl-2-(4-nitrobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one3H-1,2,4-Triazol-3-one, 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-2,4-dihydro-5-methyl-2-[(4-nitrophenyl)methyl]-
데이터베이스 식별자
- CAS
860786-15-8- PubChem CID
- 3739568
- ChEMBL
CHEMBL1496535
물성
구조 계산 물성
- XLogP
- 3.7
- 극성 표면적
- 97.9 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 695
물리화학적 성질
- 끓는 점
- 521.2 · 521.2±60.0 °C(Predicted)
- 밀도
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 1.72 · 1.72±0.10(Predicted)
화학 및 산업
공급사2 곳
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
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