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

C24H23N5O2S — CID 112782394

IUPAC3-[3-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
SMILESCCn1c(SCC(=O)c2cn(CCC#N)c3ccccc23)nnc1-c1ccccc1OC
InChIInChI=1S/C24H23N5O2S/c1-3-29-23(18-10-5-7-12-22(18)31-2)26-27-24(29)32-16-21(30)19-15-28(14-8-13-25)20-11-6-4-9-17(19)20/h4-7,9-12,15H,3,8,14,16H2,1-2H3
InChIKeyWVPITEJGQDEBCP-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.82
Rot. Bonds9

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

3-[3-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile (PubChem CID 112782394) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is 3-[3-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
PubChem CID112782394
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC Name3-[3-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
SMILESCCn1c(SCC(=O)c2cn(CCC#N)c3ccccc23)nnc1-c1ccccc1OC
InChIInChI=1S/C24H23N5O2S/c1-3-29-23(18-10-5-7-12-22(18)31-2)26-27-24(29)32-16-21(30)19-15-28(14-8-13-25)20-11-6-4-9-17(19)20/h4-7,9-12,15H,3,8,14,16H2,1-2H3
InChIKeyWVPITEJGQDEBCP-UHFFFAOYSA-N
XLogP4.82
TPSA85.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 16534923
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 5135109
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2519663
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3168318
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone
CID 4270357
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone
CID 135648805
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
3-[3-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 55311984
3-[3-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]indol-1-yl]propanenitrile
CID 55368852
3-[3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 55315993
1-(2-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18078961
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 3167180

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile (CID 112782394) is 3-[3-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile is CCn1c(SCC(=O)c2cn(CCC#N)c3ccccc23)nnc1-c1ccccc1OC.
What is the InChIKey of 3-[3-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile?
The InChIKey is WVPITEJGQDEBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-3-29-23(18-10-5-7-12-22(18)31-2)26-27-24(29)32-16-21(30)19-15-28(14-8-13-25)20-11-6-4-9-17(19)20/h4-7,9-12,15H,3,8,14,16H2,1-2H3.
What are the key properties of 3-[3-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile?
3-[3-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile has a molecular weight of 445.55 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 112782394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).