4-propan-2-yl-3-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione

C14H19N3S — CID 113300165

IUPAC4-propan-2-yl-3-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1ccc(-c2n[nH]c(=S)n2C(C)C)cc1
InChIInChI=1S/C14H19N3S/c1-9(2)11-5-7-12(8-6-11)13-15-16-14(18)17(13)10(3)4/h5-10H,1-4H3,(H,16,18)
InChIKeyAHJSNRNMEJJHOF-UHFFFAOYSA-N
MW261.39 g/mol
LogP4.31
Rot. Bonds3

About 4-propan-2-yl-3-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione

4-propan-2-yl-3-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 113300165) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 4-propan-2-yl-3-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-propan-2-yl-3-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID113300165
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name4-propan-2-yl-3-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1ccc(-c2n[nH]c(=S)n2C(C)C)cc1
InChIInChI=1S/C14H19N3S/c1-9(2)11-5-7-12(8-6-11)13-15-16-14(18)17(13)10(3)4/h5-10H,1-4H3,(H,16,18)
InChIKeyAHJSNRNMEJJHOF-UHFFFAOYSA-N
XLogP4.31
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-propan-2-yl-3-(4-propan-2-ylphenyl)-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

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-propan-2-yl-3-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione (CID 113300165) is 4-propan-2-yl-3-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-propan-2-yl-3-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-propan-2-yl-3-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione is CC(C)c1ccc(-c2n[nH]c(=S)n2C(C)C)cc1.
What is the InChIKey of 4-propan-2-yl-3-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is AHJSNRNMEJJHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-9(2)11-5-7-12(8-6-11)13-15-16-14(18)17(13)10(3)4/h5-10H,1-4H3,(H,16,18).
What are the key properties of 4-propan-2-yl-3-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione?
4-propan-2-yl-3-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 261.39 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113300165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).