기본 정보
- CAS
860789-13-5- 표준 SMILES
Cc1nn(CC2CC2)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl- InChIKey
QDXUAQBOUYZXMH-UHFFFAOYSA-N- 분자식
- C14H15ClF3N5O
- 평균 분자량
- 361.75 g/mol
- 단동위원소 질량
- 361.0917223
이름 및 식별자
- 우선 이름
- 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-2-(cyclopropylmethyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
- IUPAC
- 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one
- 영어명
- 4-[[3-CHLORO-5-(TRIFLUOROMETHYL)-2-PYRIDINYL](METHYL)AMINO]-2-(CYCLOPROPYLMETHYL)-5-METHYL-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE
- 분자식
- C14H15ClF3N5O
- 분자량
- 361.75
이름 및 동의어
860789-13-54-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-2-(cyclopropylmethyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-1-(cyclopropylmethyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-methylamino]-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-oneMLS000763879CHEMBL1584819HMS2709F16AKOS005083921SMR0003365021W-02274-((3-Chloro-5-(trifluoromethyl)pyridin-2-yl)(methyl)amino)-2-(cyclopropylmethyl)-5-methyl-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-(cyclopropylmethyl)-2,4-dihydro-5-methyl-
데이터베이스 식별자
- CAS
860789-13-5- PubChem CID
- 3720200
- ChEMBL
CHEMBL1584819
물성
구조 계산 물성
- XLogP
- 3.1
- 극성 표면적
- 52 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 539
물리화학적 성질
- 끓는 점
- 391.9 · 391.9±52.0 °C(Predicted)
- 밀도
- 1.55 · 1.55±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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