4-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile

C23H26N4S — CID 7895742

IUPAC4-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
SMILESN#CCCCSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1
InChIInChI=1S/C23H26N4S/c24-15-6-7-16-28-23-26-25-22(27(23)20-12-2-1-3-13-20)17-19-11-8-10-18-9-4-5-14-21(18)19/h4-5,8-11,14,20H,1-3,6-7,12-13,16-17H2
InChIKeyYOUAFDFNIVVTJU-UHFFFAOYSA-N
MW390.56 g/mol
LogP5.92
Rot. Bonds7

About 4-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile

4-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile (PubChem CID 7895742) has the molecular formula C23H26N4S and a molecular weight of 390.56 g/mol. Its IUPAC name is 4-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
PubChem CID7895742
Molecular FormulaC23H26N4S
Molecular Weight390.56 g/mol
Exact Mass390.19
IUPAC Name4-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
SMILESN#CCCCSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1
InChIInChI=1S/C23H26N4S/c24-15-6-7-16-28-23-26-25-22(27(23)20-12-2-1-3-13-20)17-19-11-8-10-18-9-4-5-14-21(18)19/h4-5,8-11,14,20H,1-3,6-7,12-13,16-17H2
InChIKeyYOUAFDFNIVVTJU-UHFFFAOYSA-N
XLogP5.92
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The IUPAC name of 4-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile (CID 7895742) is 4-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile.
What is the SMILES notation for 4-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The canonical SMILES for 4-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile is N#CCCCSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1.
What is the InChIKey of 4-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The InChIKey is YOUAFDFNIVVTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4S/c24-15-6-7-16-28-23-26-25-22(27(23)20-12-2-1-3-13-20)17-19-11-8-10-18-9-4-5-14-21(18)19/h4-5,8-11,14,20H,1-3,6-7,12-13,16-17H2.
What are the key properties of 4-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
4-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile has a molecular weight of 390.56 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile is sourced from PubChem (CID 7895742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).