5-[5-(allylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole
기본 정보
- CAS
478067-16-2- 표준 SMILES
C=CCSc1nnc(-c2cc3c(-c4ccccc4)nn(C)c3s2)n1C- InChIKey
IFYKGIQCQLTSLI-UHFFFAOYSA-N- 분자식
- C18H17N5S2
- 평균 분자량
- 367.5 g/mol
이름 및 식별자
- 우선 이름
- 5-[5-(allylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole
- IUPAC
- 1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-phenylthieno[3,2-d]pyrazole
- 영어명
- 5-[5-(Allylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole
- 분자식
- C18H17N5S2
- 분자량
- 367.49
이름 및 동의어
5-[5-(allylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazoleMLS0003270451-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-phenylthieno[2,3-c]pyrazole478067-16-2SMR000179590CDS1_001547Bionet1_004091DivK1c_002587CHEMBL1537075BDBM56477cid_5162203HMS580I13
이름 더 보기
ALLYL 4-METHYL-5-(1-METHYL-3-PHENYL-1H-THIENO[2,3-C]PYRAZOL-5-YL)-4H-1,2,4-TRIAZOL-3-YL SULFIDE1H-Thieno[2,3-c]pyrazole, 1-methyl-5-[4-methyl-5-(2-propen-1-ylthio)-4H-1,2,4-triazol-3-yl]-3-phenyl-
HMS2305J04AKOS0051009617M-610S5-[5-(allylthio)-4-methyl-1,2,4-triazol-3-yl]-1-methyl-3-phenyl-thieno[2,3-c]pyrazole1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-phenyl-thieno[2,3-c]pyrazole1-methyl-5-[4-methyl-5-(prop-2-enylthio)-1,2,4-triazol-3-yl]-3-phenylthieno[2,3-c]pyrazole4-methyl-3-{1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazol-5-yl}-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazole
데이터베이스 식별자
- CAS
478067-16-2- ChEMBL
CHEMBL1537075
물성
구조 계산 물성
- XLogP
- 3.9
- 극성 표면적
- 102 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 472
물리화학적 성질
- 끓는 점
- 598.3 · 598.3±60.0 °C(Predicted)
- 밀도
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 0.66 · 0.66±0.10(Predicted)
관련 반응
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