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

C22H19N5OS — CID 7817861

IUPAC3-[3-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
SMILESCc1ccc(-c2nc(SCC(=O)c3cn(CCC#N)c4ccccc34)n[nH]2)cc1
InChIInChI=1S/C22H19N5OS/c1-15-7-9-16(10-8-15)21-24-22(26-25-21)29-14-20(28)18-13-27(12-4-11-23)19-6-3-2-5-17(18)19/h2-3,5-10,13H,4,12,14H2,1H3,(H,24,25,26)
InChIKeyYMIXQBSXUXEWFZ-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.62
Rot. Bonds7

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

3-[3-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile (PubChem CID 7817861) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is 3-[3-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
PubChem CID7817861
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC Name3-[3-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
SMILESCc1ccc(-c2nc(SCC(=O)c3cn(CCC#N)c4ccccc34)n[nH]2)cc1
InChIInChI=1S/C22H19N5OS/c1-15-7-9-16(10-8-15)21-24-22(26-25-21)29-14-20(28)18-13-27(12-4-11-23)19-6-3-2-5-17(18)19/h2-3,5-10,13H,4,12,14H2,1H3,(H,24,25,26)
InChIKeyYMIXQBSXUXEWFZ-UHFFFAOYSA-N
XLogP4.62
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 55496261
1-(1H-indol-3-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7897798
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
1-(2,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7818279
1-(2,4-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 772030
3-[3-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 16534923
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534925
3-[3-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 55311984
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7224466
3-[3-[2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 55373810
1-(3-bromophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7818863
3-[3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 55315993

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile (CID 7817861) is 3-[3-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile is Cc1ccc(-c2nc(SCC(=O)c3cn(CCC#N)c4ccccc34)n[nH]2)cc1.
What is the InChIKey of 3-[3-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile?
The InChIKey is YMIXQBSXUXEWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS/c1-15-7-9-16(10-8-15)21-24-22(26-25-21)29-14-20(28)18-13-27(12-4-11-23)19-6-3-2-5-17(18)19/h2-3,5-10,13H,4,12,14H2,1H3,(H,24,25,26).
What are the key properties of 3-[3-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile?
3-[3-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile has a molecular weight of 401.50 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 7817861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).