4-cyclohexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

C12H15N3S2 — CID 2816425

IUPAC4-cyclohexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccs2)n1C1CCCCC1
InChIInChI=1S/C12H15N3S2/c16-12-14-13-11(10-7-4-8-17-10)15(12)9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,14,16)
InChIKeyAOXGLLSRMBLBSO-UHFFFAOYSA-N
MW265.41 g/mol
LogP4.17
Rot. Bonds2

About 4-cyclohexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

4-cyclohexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 2816425) has the molecular formula C12H15N3S2 and a molecular weight of 265.41 g/mol. Its IUPAC name is 4-cyclohexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID2816425
Molecular FormulaC12H15N3S2
Molecular Weight265.41 g/mol
Exact Mass265.07
IUPAC Name4-cyclohexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccs2)n1C1CCCCC1
InChIInChI=1S/C12H15N3S2/c16-12-14-13-11(10-7-4-8-17-10)15(12)9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,14,16)
InChIKeyAOXGLLSRMBLBSO-UHFFFAOYSA-N
XLogP4.17
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.41
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-cyclohexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione 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

4-benzyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
CID 2383141
4-Methyl-5-(2-thienylmethyl)-4H-1,2,4-triazole-3-thiol
CID 963093
4-ethyl-5-(5-propylthien-3-yl)-4H-1,2,4-triazole-3-thiol
CID 4047335
4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
CID 721926
4-(2-methylprop-2-enyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 767260
4-hexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 2366372
4-ethyl-5-(5-ethylthien-3-yl)-4H-1,2,4-triazole-3-thiol
CID 756797
4-ethyl-5-(5-isopropylthien-3-yl)-4H-1,2,4-triazole-3-thiol
CID 843022
4-butyl-3-(5-ethyl-3-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 1767302
4-butyl-3-(5-propan-2-yl-3-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 1767613
4-butyl-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 1767887
4-butyl-3-(3-methyl-2-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 1768080

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 2816425) is 4-cyclohexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccs2)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is AOXGLLSRMBLBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S2/c16-12-14-13-11(10-7-4-8-17-10)15(12)9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,14,16).
What are the key properties of 4-cyclohexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 265.41 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2816425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).