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

C11H11N3S — CID 5150720

IUPAC3-cyclopropyl-2-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1nc(C2CC2)n(-c2ccccc2)[nH]1
InChIInChI=1S/C11H11N3S/c15-11-12-10(8-6-7-8)14(13-11)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,15)
InChIKeyYLIGLBKYJFKWOD-UHFFFAOYSA-N
MW217.30 g/mol
LogP2.81
Rot. Bonds2

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

3-cyclopropyl-2-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 5150720) has the molecular formula C11H11N3S and a molecular weight of 217.30 g/mol. Its IUPAC name is 3-cyclopropyl-2-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-2-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID5150720
Molecular FormulaC11H11N3S
Molecular Weight217.30 g/mol
Exact Mass217.07
IUPAC Name3-cyclopropyl-2-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1nc(C2CC2)n(-c2ccccc2)[nH]1
InChIInChI=1S/C11H11N3S/c15-11-12-10(8-6-7-8)14(13-11)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,15)
InChIKeyYLIGLBKYJFKWOD-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
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-cyclopropyl-2-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-2-phenyl-1H-1,2,4-triazole-5-thione (CID 5150720) is 3-cyclopropyl-2-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-2-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-2-phenyl-1H-1,2,4-triazole-5-thione is S=c1nc(C2CC2)n(-c2ccccc2)[nH]1.
What is the InChIKey of 3-cyclopropyl-2-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is YLIGLBKYJFKWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S/c15-11-12-10(8-6-7-8)14(13-11)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,15).
What are the key properties of 3-cyclopropyl-2-phenyl-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-2-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 217.30 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5150720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).