4-(1-cyclohexylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione

C17H23N3S — CID 63544917

IUPAC4-(1-cyclohexylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCC(C1CCCCC1)n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C17H23N3S/c1-2-15(13-9-5-3-6-10-13)20-16(18-19-17(20)21)14-11-7-4-8-12-14/h4,7-8,11-13,15H,2-3,5-6,9-10H2,1H3,(H,19,21)
InChIKeyPKTZMGSPGBFPQL-UHFFFAOYSA-N
MW301.46 g/mol
LogP5.14
Rot. Bonds4

About 4-(1-cyclohexylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione

4-(1-cyclohexylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 63544917) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 4-(1-cyclohexylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1-cyclohexylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID63544917
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name4-(1-cyclohexylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCC(C1CCCCC1)n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C17H23N3S/c1-2-15(13-9-5-3-6-10-13)20-16(18-19-17(20)21)14-11-7-4-8-12-14/h4,7-8,11-13,15H,2-3,5-6,9-10H2,1H3,(H,19,21)
InChIKeyPKTZMGSPGBFPQL-UHFFFAOYSA-N
XLogP5.14
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.46
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1-cyclohexylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1-cyclohexylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione (CID 63544917) is 4-(1-cyclohexylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1-cyclohexylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1-cyclohexylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione is CCC(C1CCCCC1)n1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-(1-cyclohexylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is PKTZMGSPGBFPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-2-15(13-9-5-3-6-10-13)20-16(18-19-17(20)21)14-11-7-4-8-12-14/h4,7-8,11-13,15H,2-3,5-6,9-10H2,1H3,(H,19,21).
What are the key properties of 4-(1-cyclohexylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
4-(1-cyclohexylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 301.46 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63544917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).