2-phenyl-5-propan-2-yl-1H-1,2,4-triazole-3-thione

C11H13N3S — CID 672502

IUPAC2-phenyl-5-propan-2-yl-1H-1,2,4-triazole-3-thione
SMILESCC(C)c1nc(=S)n(-c2ccccc2)[nH]1
InChIInChI=1S/C11H13N3S/c1-8(2)10-12-11(15)14(13-10)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13,15)
InChIKeyLJGXJWLGMAKTTJ-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.05
Rot. Bonds2

About 2-phenyl-5-propan-2-yl-1H-1,2,4-triazole-3-thione

2-phenyl-5-propan-2-yl-1H-1,2,4-triazole-3-thione (PubChem CID 672502) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-phenyl-5-propan-2-yl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-phenyl-5-propan-2-yl-1H-1,2,4-triazole-3-thione
PubChem CID672502
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name2-phenyl-5-propan-2-yl-1H-1,2,4-triazole-3-thione
SMILESCC(C)c1nc(=S)n(-c2ccccc2)[nH]1
InChIInChI=1S/C11H13N3S/c1-8(2)10-12-11(15)14(13-10)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13,15)
InChIKeyLJGXJWLGMAKTTJ-UHFFFAOYSA-N
XLogP3.05
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.05
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 2-phenyl-5-propan-2-yl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-phenyl-5-propan-2-yl-1H-1,2,4-triazole-3-thione (CID 672502) is 2-phenyl-5-propan-2-yl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-phenyl-5-propan-2-yl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-phenyl-5-propan-2-yl-1H-1,2,4-triazole-3-thione is CC(C)c1nc(=S)n(-c2ccccc2)[nH]1.
What is the InChIKey of 2-phenyl-5-propan-2-yl-1H-1,2,4-triazole-3-thione?
The InChIKey is LJGXJWLGMAKTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-8(2)10-12-11(15)14(13-10)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13,15).
What are the key properties of 2-phenyl-5-propan-2-yl-1H-1,2,4-triazole-3-thione?
2-phenyl-5-propan-2-yl-1H-1,2,4-triazole-3-thione has a molecular weight of 219.31 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-propan-2-yl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 672502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).