3-[3-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile

C28H23N5O2S — CID 16534923

IUPAC3-[3-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
SMILESCOc1ccc(-c2nnc(SCC(=O)c3cn(CCC#N)c4ccccc34)n2-c2ccccc2)cc1
InChIInChI=1S/C28H23N5O2S/c1-35-22-14-12-20(13-15-22)27-30-31-28(33(27)21-8-3-2-4-9-21)36-19-26(34)24-18-32(17-7-16-29)25-11-6-5-10-23(24)25/h2-6,8-15,18H,7,17,19H2,1H3
InChIKeyZJMCKXIZCYUFHO-UHFFFAOYSA-N
MW493.59 g/mol
LogP5.79
Rot. Bonds9

About 3-[3-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile

3-[3-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile (PubChem CID 16534923) has the molecular formula C28H23N5O2S and a molecular weight of 493.59 g/mol. Its IUPAC name is 3-[3-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
PubChem CID16534923
Molecular FormulaC28H23N5O2S
Molecular Weight493.59 g/mol
Exact Mass493.16
IUPAC Name3-[3-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
SMILESCOc1ccc(-c2nnc(SCC(=O)c3cn(CCC#N)c4ccccc34)n2-c2ccccc2)cc1
InChIInChI=1S/C28H23N5O2S/c1-35-22-14-12-20(13-15-22)27-30-31-28(33(27)21-8-3-2-4-9-21)36-19-26(34)24-18-32(17-7-16-29)25-11-6-5-10-23(24)25/h2-6,8-15,18H,7,17,19H2,1H3
InChIKeyZJMCKXIZCYUFHO-UHFFFAOYSA-N
XLogP5.79
TPSA85.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 29310532
3-[3-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 112782394
3-[3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 55315993
1-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1345738
1-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 991286
3-[3-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 78765199
1-(3-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112781790
2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 2085668
N-(2-cyanoethyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4799464
3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1299483
N-benzyl-2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1164638
N-[4-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide
CID 16556517

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile (CID 16534923) is 3-[3-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile is COc1ccc(-c2nnc(SCC(=O)c3cn(CCC#N)c4ccccc34)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[3-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile?
The InChIKey is ZJMCKXIZCYUFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O2S/c1-35-22-14-12-20(13-15-22)27-30-31-28(33(27)21-8-3-2-4-9-21)36-19-26(34)24-18-32(17-7-16-29)25-11-6-5-10-23(24)25/h2-6,8-15,18H,7,17,19H2,1H3.
What are the key properties of 3-[3-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile?
3-[3-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile has a molecular weight of 493.59 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 16534923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).