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

C12H15N3S — CID 890169

IUPAC3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C12H15N3S/c1-9(2)8-11-13-14-12(16)15(11)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,16)
InChIKeyWVXUWVDHZCIUGV-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.13
Rot. Bonds3

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

3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 890169) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID890169
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C12H15N3S/c1-9(2)8-11-13-14-12(16)15(11)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,16)
InChIKeyWVXUWVDHZCIUGV-UHFFFAOYSA-N
XLogP3.13
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.13
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 3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 890169) is 3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione is CC(C)Cc1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is WVXUWVDHZCIUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-9(2)8-11-13-14-12(16)15(11)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,16).
What are the key properties of 3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 233.34 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 890169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).