4-(cyclohexylmethyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione

C13H17N3OS — CID 50985811

IUPAC4-(cyclohexylmethyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1CC1CCCCC1
InChIInChI=1S/C13H17N3OS/c18-13-15-14-12(11-7-4-8-17-11)16(13)9-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H,15,18)
InChIKeyBIFYMCLOSJPIFX-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.78
Rot. Bonds3

About 4-(cyclohexylmethyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione

4-(cyclohexylmethyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 50985811) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID50985811
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name4-(cyclohexylmethyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1CC1CCCCC1
InChIInChI=1S/C13H17N3OS/c18-13-15-14-12(11-7-4-8-17-11)16(13)9-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H,15,18)
InChIKeyBIFYMCLOSJPIFX-UHFFFAOYSA-N
XLogP3.78
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(cyclohexylmethyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (CID 50985811) is 4-(cyclohexylmethyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(cyclohexylmethyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(cyclohexylmethyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccco2)n1CC1CCCCC1.
What is the InChIKey of 4-(cyclohexylmethyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BIFYMCLOSJPIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c18-13-15-14-12(11-7-4-8-17-11)16(13)9-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H,15,18).
What are the key properties of 4-(cyclohexylmethyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
4-(cyclohexylmethyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 263.37 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 50985811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).