3-cyclohexyl-4-[(E)-(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
기본 정보
- CAS
488103-04-4- 표준 SMILES
COc1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1- InChIKey
YSKGZGCSCUCBQS-GZTJUZNOSA-N- 분자식
- C16H20N4OS
- 평균 분자량
- 316.4 g/mol
- 단동위원소 질량
- 316.13578245
이름 및 식별자
- 우선 이름
- 3-cyclohexyl-4-[(E)-(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
- IUPAC
- 3-cyclohexyl-4-[(E)-(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
- 영어명
- 3-cyclohexyl-4-[(E)-(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
- 분자식
- C16H20N4OS
- 분자량
- 316.42
이름 및 동의어
488103-04-4MLS001164696CHEMBL19976355-cyclohexyl-4-{[(3-methoxyphenyl)methylidene]amino}-4H-1,2,4-triazole-3-thiolDTXSID801326065STL037960AKOS001084177AKOS0056914633-cyclohexyl-4-[(E)-(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thioneSMR000539757Z49673345(E)-5-cyclohexyl-4-((3-methoxybenzylidene)amino)-4H-1,2,4-triazole-3-thiol
이름 더 보기
5-CYCLOHEXYL-4-((3-METHOXYBENZYLIDENE)AMINO)-4H-1,2,4-TRIAZOLE-3-THIOL3H-1,2,4-Triazole-3-thione, 5-cyclohexyl-2,4-dihydro-4-[[(3-methoxyphenyl)methylene]amino]-
5-cyclohexyl-4-{[(E)-(3-methoxyphenyl)methylidene]amino}-4H-1,2,4-triazole-3-thiol5-Cyclohexyl-4-{(E)-[(3-methoxyphenyl)methylidene]amino}-2,4-dihydro-3H-1,2,4-triazole-3-thione5-cyclohexyl-4-{[(E)-(3-methoxyphenyl)methylidene]amino}-2,4-dihydro-3H-1,2,4-triazole-3-thione
데이터베이스 식별자
- CAS
488103-04-4- PubChem CID
- 6859105
- DTXSID
DTXSID801326065- ChEMBL
CHEMBL1997635
물성
구조 계산 물성
- XLogP
- 3.7
- 극성 표면적
- 81.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 22
- 형식 전하
- 0
- 복잡도
- 459
실험 및 물리화학적 성질
Solubility2.9 [ug/mL] (The mean of the results at pH 7.4)
물리화학적 성질
- 끓는 점
- 445 · 445.0±47.0 °C(Predicted)
- 밀도
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 9.08 · 9.08±0.20(Predicted)
관련 반응
0건
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