CAS 111992-05-3 Chloro Fluoro Triazolin-3-one (HCID 9882096)

기본 정보

CAS: 111992-05-3
표준 SMILES: Cc1nn(-c2ccc(Cl)cc2F)c(=O)n1C(F)F
InChIKey: WPCDJTIPGVMACI-UHFFFAOYSA-N
분자식: C10H7ClF3N3O
평균 분자량: 277.63 g/mol
단동위원소 질량: 277.02297418

이름 및 식별자

우선 이름: Chloro Fluoro Triazolin-3-one
IUPAC: 2-(4-chloro-2-fluorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
영어명: 1-(4-Cl-2-fluorophenyl)-4-difluoromethyl-4,5-dihydro-3-methyl-1H-1,2,4-triazol-5-(1H)one
분자식: C10H7ClF3N3O
분자량: 277.63

이름 및 동의어

111992-05-3Chloro Fluoro Triazolin-3-one1-(4-chloro-2-fluorophenyl)-4-difluoromethyl-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazole2-(4-chloro-2-fluorophenyl)-4-(difluoromethyl)-2,4-dihydro-5-methyl-3H-1,2,4-Triazol-3-one2-(4-chloro-2-fluorophenyl)-4-(difluoromethyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-oneSCHEMBL6658377CHEMBL2289422SCHEMBL27347597SCHEMBL29576004DTXSID7013868441-(2-Fluoro-4-chlorophenyl)-3-methyl-4-(difluoromethyl)-1H-1,2,4-triazol-5(4H)-one1-(4-Chloro-2-fluorophenyl)-4-difluoromethyl-3-methyl-1H- 1,2,4-triazol-5(4H)-one

이름 더 보기

UR-144 Impurity 71-(4-Cl-2-fluorophenyl)-4-difluoromethyl-4,5-dihydro-3-methyl1-(4-Cl-2-fluorophenyl)-4-difluoromethyl-4,5-dihydro-3-methy...2-(4-chloro-2-fluorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one3H-1,2,4-Triazol-3-one, 2-(4-chloro-2-fluorophenyl)-4-(difluoromethyl)-2,4-dihydro-5-methyl-

1-(4-chloro-2-fluorophenyl)-4-difluoromethyl4,5-dihydro-3-methyl-5-oxo-1h-1,2,4-triazole1-(4-Cl-2-fluorophenyl)-4-difluoromethyl-4,5-dihydro-3-methyl-1H-1,2,4-triazol-5-(1H)one4,5-dihydro-1-(4-chloro-2-fluorophenyl)-3-methyl-4-difluoromethyl-1,2,4-triazol-5(1h)-one4-difluoromethyl-4,5-dihydro-1-(4-chloro-2-fluorophenyl)-3-methyl-5-oxo-1H-1,2,4-triazole

데이터베이스 식별자

CAS: 111992-05-3
PubChem CID: 9882096
DTXSID: DTXSID701386844
ChEMBL: CHEMBL2289422
Nikkaji: J857.495B

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 35.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 18
형식 전하: 0
복잡도: 379

물리화학적 성질

InChI: InChI=1S/C10H7ClF3N3O/c1-5-15-17(10(18)16(5)9(13)14)8-3-2-6(11)4-7(8)12/h2-4,9H,1H3
InChIKey: WPCDJTIPGVMACI-UHFFFAOYSA-N
SMILES: N1=C(C)N(C(F)F)C(=O)N1C1=CC=C(Cl)C=C1F