기본 정보
- CAS
723740-79-2- 표준 SMILES
CCOC(=O)C1=NN(c2cccc(Cl)c2)C2=NC(C)=C(C(=O)OC)C(c3cccs3)N12- InChIKey
KZZAEOSWPHIXMP-UHFFFAOYSA-N- 분자식
- C21H19ClN4O4S
- 평균 분자량
- 458.9 g/mol
이름 및 식별자
- 우선 이름
- 3-Ethyl 6-methyl 1-(3-chlorophenyl)-7-methyl-5-(2-thienyl)-1,5-dihydro[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate
- IUPAC
- 3-O-ethyl 6-O-methyl 1-(3-chlorophenyl)-7-methyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate
- 영어명
- 3-ethyl 6-methyl 1-(3-chlorophenyl)-7-methyl-5-(2-thienyl)-1,5-dihydro[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate
- 분자식
- C21H19ClN4O4S
- 분자량
- 458.91796
이름 및 동의어
SMR000115509MLS0005471113-ethyl 6-methyl 1-(3-chlorophenyl)-7-methyl-5-(2-thienyl)-1,5-dihydro[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate3-O-ethyl 6-O-methyl 1-(3-chlorophenyl)-7-methyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylateCHEMBL1604006BDBM42989cid_9549721HMS2419K24AO-476/432013361-(3-chlorophenyl)-7-methyl-5-(2-thienyl)-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylic acid O3-ethyl ester O6-methyl ester1-(3-chlorophenyl)-7-methyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylic acid O3-ethyl ester O6-methyl esterO3-ethyl O6-methyl 1-(3-chlorophenyl)-7-methyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate
데이터베이스 식별자
- CAS
723740-79-2- ChEMBL
CHEMBL1604006
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 112 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 845
화학 및 산업
공급사1 곳
SPECS[email protected]
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