4-[5-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]furan-2-yl]benzoic acid
기본 정보
- CAS
678147-93-8- 표준 SMILES
Cc1nc(S/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)C(=O)O)n[nH]1- InChIKey
NFPAYMHTJZCVDP-RIYZIHGNSA-N- 분자식
- C17H13N3O5S
- 평균 분자량
- 371.4 g/mol
- 단동위원소 질량
- 371.0575917
이름 및 식별자
- 우선 이름
- 4-[5-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]furan-2-yl]benzoic acid
- IUPAC
- 4-[5-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]furan-2-yl]benzoic acid
이름 및 동의어
MLS000778527SMR0004153214-[5-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]furan-2-yl]benzoic acid4-{5-[(E)-2-Carboxy-2-(5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-vinyl]-furan-2-yl}-benzoic acid4-(5-{(E)-2-Carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl}furan-2-yl)benzoic acid678147-93-8CHEMBL1500850BDBM52864cid_1628000DTXSID001331181STL054246AKOS005706981
이름 더 보기
AKOS032383779(2E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate(E)-4-(5-(2-carboxy-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)vinyl)furan-2-yl)benzoic acid4-[5-[(E)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-oxidanyl-3-oxidanylidene-prop-1-enyl]furan-2-yl]benzoic acid4-[5-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)thio]ethenyl]-2-furanyl]benzoic acid4-[5-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)thio]vinyl]-2-furyl]benzoic acid
데이터베이스 식별자
- CAS
678147-93-8- PubChem CID
- 1628000
- DTXSID
DTXSID001331181- ChEMBL
CHEMBL1500850
물성
구조 계산 물성
- XLogP
- 3.2
- 극성 표면적
- 155 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 565
실험 및 물리화학적 성질
Solubility31.7 [ug/mL] (The mean of the results at pH 7.4)
관련 반응
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