4-benzyl-3-cyclohexyl-1H-1,2,4-triazole-5-thione

C15H19N3S — CID 864562

IUPAC4-benzyl-3-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CCCCC2)n1Cc1ccccc1
InChIInChI=1S/C15H19N3S/c19-15-17-16-14(13-9-5-2-6-10-13)18(15)11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,17,19)
InChIKeyXILSEGNRZUYELB-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.04
Rot. Bonds3

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

4-benzyl-3-cyclohexyl-1H-1,2,4-triazole-5-thione (PubChem CID 864562) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 4-benzyl-3-cyclohexyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-cyclohexyl-1H-1,2,4-triazole-5-thione
PubChem CID864562
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name4-benzyl-3-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CCCCC2)n1Cc1ccccc1
InChIInChI=1S/C15H19N3S/c19-15-17-16-14(13-9-5-2-6-10-13)18(15)11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,17,19)
InChIKeyXILSEGNRZUYELB-UHFFFAOYSA-N
XLogP4.04
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 719799
4-benzyl-5-methyl-4H-1,2,4-triazole-3-thiol
CID 723293
4-allyl-5-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 1987792
4-methyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 893158
4-ethyl-5-(4-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 676234
4-methyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 702153
4,5-Dibenzyl-4H-1,2,4-triazole-3-thiol
CID 736570
4-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 146572059
4-benzyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazole-3-thiol
CID 667599
4-Ethyl-5-(2-phenylethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 675062
4-benzyl-3-heptyl-1H-1,2,4-triazole-5-thione
CID 1639550
1-benzyl-3-[(E)-5-methylhexan-2-ylideneamino]thiourea
CID 9608542

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-cyclohexyl-1H-1,2,4-triazole-5-thione (CID 864562) is 4-benzyl-3-cyclohexyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-cyclohexyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C2CCCCC2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XILSEGNRZUYELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c19-15-17-16-14(13-9-5-2-6-10-13)18(15)11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,17,19).
What are the key properties of 4-benzyl-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
4-benzyl-3-cyclohexyl-1H-1,2,4-triazole-5-thione has a molecular weight of 273.40 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-cyclohexyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 864562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).