5-(4,4-Dimethyl-cyclohex-1-enyl)-3-(4-[1,2,4]triazol-1-yl-cyclohexylamino)thiophene-2-carboxylic acid methyl ester

HCID 57795476

기본 정보

표준 SMILES
COC(=O)c1sc(C2=CCC(C)(C)CC2)cc1NC1CCC(n2cncn2)CC1
InChIKey
TZUJJCSDLZTBCF-UHFFFAOYSA-N
분자식
C22H30N4O2S
평균 분자량
414.6 g/mol
단동위원소 질량
414.20894739

이름 및 식별자

우선 이름
5-(4,4-Dimethyl-cyclohex-1-enyl)-3-(4-[1,2,4]triazol-1-yl-cyclohexylamino)thiophene-2-carboxylic acid methyl ester
IUPAC
methyl 5-(4,4-dimethylcyclohexen-1-yl)-3-[[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylate

이름 및 동의어

SCHEMBL2105670SCHEMBL2106856TZUJJCSDLZTBCF-QAQDUYKDSA-NTZUJJCSDLZTBCF-UHFFFAOYSA-N5-(4,4-Dimethyl-cyclohex-1-enyl)-3-(4-[1,2,4]triazol-1-yl-cyclohexylamino) thiophene-2-carboxylic acid methyl ester5-(4,4-Dimethyl-cyclohex-1-enyl)-3-(4-[1,2,4]triazol-1-yl-cyclohexylamino)thiophene-2-carboxylic acid methyl ester5-(4,4-Dimethyl-cyclohex-1-enyl)-3-(trans-4-[1,2,4]triazol-1-yl-cyclohexylamino)-thiophene-2-carboxylic acid methyl ester

데이터베이스 식별자

PubChem CID
57795476

물성

구조 계산 물성

XLogP
5.7
극성 표면적
97.3 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
6
회전 가능 결합 수
6
무거운 원자 수
29

관련 반응

5건

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