2-(cyclopropylmethyl)-4-(2,6-dimethylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
기본 정보
- CAS
860789-21-5- 표준 SMILES
Cc1cccc(C)c1-n1c(C)nn(CC2CC2)c1=O- InChIKey
CPXPEESXZOQYCW-UHFFFAOYSA-N- 분자식
- C15H19N3O
- 평균 분자량
- 257.33 g/mol
- 단동위원소 질량
- 257.15281224
이름 및 식별자
- 우선 이름
- 2-(cyclopropylmethyl)-4-(2,6-dimethylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
- IUPAC
- 2-(cyclopropylmethyl)-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one
- 영어명
- 2-(CYCLOPROPYLMETHYL)-4-(2,6-DIMETHYLPHENYL)-5-METHYL-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE
- 분자식
- C15H19N3O
- 분자량
- 257.33
이름 및 동의어
860789-21-52-(cyclopropylmethyl)-4-(2,6-dimethylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one2-(cyclopropylmethyl)-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one1-(cyclopropylmethyl)-4-(2,6-dimethylphenyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-oneMLS000763884CHEMBL1526097DTXSID101322567HMS2735O11AKOS005084188SMR0003365061W-02453H-1,2,4-Triazol-3-one, 2-(cyclopropylmethyl)-4-(2,6-dimethylphenyl)-2,4-dihydro-5-methyl-
데이터베이스 식별자
- CAS
860789-21-5- PubChem CID
- 3827934
- DTXSID
DTXSID101322567- ChEMBL
CHEMBL1526097
물성
구조 계산 물성
- XLogP
- 2.6
- 극성 표면적
- 35.9 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 392
실험 및 물리화학적 성질
Solubility25.9 [ug/mL] (The mean of the results at pH 7.4)
물리화학적 성질
- 끓는 점
- 353 · 353.0±52.0 °C(Predicted)
- 밀도
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 4.63 · 4.63±0.20(Predicted)
관련 반응
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