4-[(E)-(2-methylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
기본 정보
- CAS
488133-77-3- 표준 SMILES
Cc1ccccc1/C=N/n1c(COc2ccccc2)n[nH]c1=S- InChIKey
YTMLAHVESOYMAZ-WOJGMQOQSA-N- 분자식
- C17H16N4OS
- 평균 분자량
- 324.4 g/mol
- 단동위원소 질량
- 324.10448232
이름 및 식별자
- 우선 이름
- 4-[(E)-(2-methylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
- IUPAC
- 4-[(E)-(2-methylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
- 영어명
- 4-[(E)-(2-methylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
- 분자식
- C17H16N4OS
- 분자량
- 324.4
이름 및 동의어
4-[(E)-(2-methylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione488133-77-3MLS001164688CHEMBL3199821DTXSID401322685STL047663AKOS002177265AKOS005700896SMR000539796ST50061836(E)-4-((2-methylbenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol4-[(1E)-2-(2-methylphenyl)-1-azavinyl]-5-(phenoxymethyl)-1,2,4-triazole-3-thio l
이름 더 보기
4-((2-METHYLBENZYLIDENE)AMINO)-5-(PHENOXYMETHYL)-4H-1,2,4-TRIAZOLE-3-THIOL3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-[[(2-methylphenyl)methylene]amino]-5-(phenoxymethyl)-
4-{[(E)-(2-methylphenyl)methylidene]amino}-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol4-{(E)-[(2-Methylphenyl)methylidene]amino}-5-(phenoxymethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione4-{[(E)-(2-methylphenyl)methylidene]amino}-5-(phenoxymethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
데이터베이스 식별자
- CAS
488133-77-3- PubChem CID
- 6859118
- DTXSID
DTXSID401322685- ChEMBL
CHEMBL3199821
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
- 5
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 473
실험 및 물리화학적 성질
Solubility0.4 [ug/mL] (The mean of the results at pH 7.4)
물리화학적 성질
- 끓는 점
- 466.9 · 466.9±55.0 °C(Predicted)
- 밀도
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 8.28 · 8.28±0.20(Predicted)
관련 반응
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