2-(5-Amino-2,4-dichlorophenyl)-4-(difluoromethyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one
기본 정보
- CAS
111992-18-8- 표준 SMILES
Cc1nn(-c2cc(N)c(Cl)cc2Cl)c(=O)n1C(F)F- InChIKey
FSLSBGAOONZXNQ-UHFFFAOYSA-N- 분자식
- C10H8Cl2F2N4O
- 평균 분자량
- 309.1 g/mol
- 단동위원소 질량
- 308.00432268
이름 및 식별자
- 우선 이름
- 2-(5-Amino-2,4-dichlorophenyl)-4-(difluoromethyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one
- IUPAC
- 2-(5-amino-2,4-dichlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
- 영어명
- 2-(5-amino-2,4-dichlorophenyl)-4-(difluoromethyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one)
- 분자식
- C10H8Cl2F2N4O
- 분자량
- 309.1
이름 및 동의어
111992-18-82-(5-amino-2,4-dichlorophenyl)-4-(difluoromethyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-oneRefChem:2528721-(5-amino-2,4-dichlorophenyl)-4-(difluoromethyl)-3-methyl-1h-1,2,4-triazol-5(4h)-oneStep 6 (5-amine)2-(5-amino-2,4-dichlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one2-(5-Amino-2,4-dichlorophenyl)-4-(difluoromethyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-oneSCHEMBL3195403SCHEMBL29387767DTXSID7011192671-(5-amino-2,4-dichlorophenyl)-4,5-dihydro-4-difluoromethyl-3-methyl -1,2,4-triazol-5(1H)-one1-(5-amino-2,4-dichlorophenyl)-4,5-dihydro-4-difluoromethyl-3-methyl-1,2,4-triazol -5(1H)-one
이름 더 보기
Umbelliferone Impurity 52-(5-amino-2,4-dichlorophenyl)-4-(difluoromethyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one)3H-1,2,4-Triazol-3-one, 2-(5-amino-2,4-dichlorophenyl)-4-(difluoromethyl)-2,4-dihydro-5-methyl-
1-(5-amino-2,4-dichlorophenyl)-4,5-dihydro-4-difluoromethyl-3-methyl-1,2,4-triazol-5(1H)-one1-(5-amino-2,4-dichlorophenyl)-4-difluoromethyl-4,5-dihydro-3-methyl-1,2,4-triazol-5(1H)-one
데이터베이스 식별자
- CAS
111992-18-8- PubChem CID
- 11055966
- DTXSID
DTXSID701119267- Nikkaji
- J712.375B
물성
구조 계산 물성
- XLogP
- 2.6
- 극성 표면적
- 61.9 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 409
물리화학적 성질
- 녹는점
- 137 · 137-139 °C(Solv: ethanol (64-17-5))
- 끓는 점
- 402.5 · 402.5±55.0 °C(Predicted)
- 밀도
- 1.71 · 1.71±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 1.82 · 1.82±0.10(Predicted)
- InChI
- InChI=1S/C10H8Cl2F2N4O/c1-4-16-18(10(19)17(4)9(13)14)8-3-7(15)5(11)2-6(8)12/h2-3,9H,15H2,1H3
- InChIKey
- FSLSBGAOONZXNQ-UHFFFAOYSA-N
- SMILES
- N1=C(C)N(C(F)F)C(=O)N1C1=CC(N)=C(Cl)C=C1Cl
화학 및 산업
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