4-[[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]methyl]benzonitrile

C19H22N6OS — CID 24632347

IUPAC4-[[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(C(=O)CSc3nncn3C3CC3)CC2)cc1
InChIInChI=1S/C19H22N6OS/c20-11-15-1-3-16(4-2-15)12-23-7-9-24(10-8-23)18(26)13-27-19-22-21-14-25(19)17-5-6-17/h1-4,14,17H,5-10,12-13H2
InChIKeyOVLYEAMTPGYGTM-UHFFFAOYSA-N
MW382.49 g/mol
LogP1.92
Rot. Bonds6

About 4-[[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 24632347) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-[[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID24632347
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC Name4-[[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(C(=O)CSc3nncn3C3CC3)CC2)cc1
InChIInChI=1S/C19H22N6OS/c20-11-15-1-3-16(4-2-15)12-23-7-9-24(10-8-23)18(26)13-27-19-22-21-14-25(19)17-5-6-17/h1-4,14,17H,5-10,12-13H2
InChIKeyOVLYEAMTPGYGTM-UHFFFAOYSA-N
XLogP1.92
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 43416316
4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 34566236
4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile
CID 31946879
4-[[4-(bicyclo[4.1.0]heptane-7-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 86778101
1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid
CID 63031639
4-[[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55511747
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 8723472
4-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile
CID 18111020
4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 27755112
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24619093
4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118938
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42124147

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]methyl]benzonitrile (CID 24632347) is 4-[[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(C(=O)CSc3nncn3C3CC3)CC2)cc1.
What is the InChIKey of 4-[[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is OVLYEAMTPGYGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS/c20-11-15-1-3-16(4-2-15)12-23-7-9-24(10-8-23)18(26)13-27-19-22-21-14-25(19)17-5-6-17/h1-4,14,17H,5-10,12-13H2.
What are the key properties of 4-[[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 382.49 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 24632347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).