4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione

C11H11N3S — CID 22830448

IUPAC4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1C1CC1
InChIInChI=1S/C11H11N3S/c15-11-13-12-10(14(11)9-6-7-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,15)
InChIKeyAZGAXEFNCACYSU-UHFFFAOYSA-N
MW217.30 g/mol
LogP2.94
Rot. Bonds2

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

4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 22830448) has the molecular formula C11H11N3S and a molecular weight of 217.30 g/mol. Its IUPAC name is 4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID22830448
Molecular FormulaC11H11N3S
Molecular Weight217.30 g/mol
Exact Mass217.07
IUPAC Name4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1C1CC1
InChIInChI=1S/C11H11N3S/c15-11-13-12-10(14(11)9-6-7-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,15)
InChIKeyAZGAXEFNCACYSU-UHFFFAOYSA-N
XLogP2.94
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 52.94
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-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione (CID 22830448) is 4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccc2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is AZGAXEFNCACYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S/c15-11-13-12-10(14(11)9-6-7-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,15).
What are the key properties of 4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 217.30 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 22830448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).