3-Aminomethyl-4-(3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl)-5-methyl[1,2,4]triazole

HCID 12434343

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCc1cc(C(=O)c2ccccc2Cl)c(-n2c(C)nnc2CN)s1
InChIKey: PDQCDERRIRHXLR-UHFFFAOYSA-N
분자식: C17H17ClN4OS
평균 분자량: 360.9 g/mol

이름 및 식별자

우선 이름: 3-Aminomethyl-4-(3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl)-5-methyl[1,2,4]triazole
IUPAC: [2-[3-(aminomethyl)-5-methyl-1,2,4-triazol-4-yl]-5-ethylthiophen-3-yl]-(2-chlorophenyl)methanone

이름 및 동의어

Etizolam Impurity 3SCHEMBL8692134PDQCDERRIRHXLR-UHFFFAOYSA-N3-aminomethyl-4-(3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl)-5-methyl[1,2,4]triazole(2-(3-(aminomethyl)-5-methyl-4H-1,2,4-triazol-4-yl)-5-ethylthiophen-3-yl)(2-chlorophenyl)methanone

데이터베이스 식별자

PubChem CID: 12434343

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 102 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 5
무거운 원자 수: 24
형식 전하: 0
복잡도: 454

관련 반응

12건

반응 기록 만들기

HRID 87885 반응식

HRID 87885반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 108562 반응식

HRID 108562반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 120603 반응식

HRID 120603반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 148458 반응식

HRID 148458반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 190588 반응식

HRID 190588반응물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 198705 반응식

HRID 198705반응물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 282219 반응식

HRID 282219반응물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 826254 반응식

HRID 826254반응물로Test data from https://doi.org/10.1039/C8SC04228D

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