4-cyclopropyl-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione

C12H12FN3S — CID 115390275

IUPAC4-cyclopropyl-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(Cc2n[nH]c(=S)n2C2CC2)cc1
InChIInChI=1S/C12H12FN3S/c13-9-3-1-8(2-4-9)7-11-14-15-12(17)16(11)10-5-6-10/h1-4,10H,5-7H2,(H,15,17)
InChIKeyHQGQYVUUBMHIBJ-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.01
Rot. Bonds3

About 4-cyclopropyl-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione

4-cyclopropyl-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 115390275) has the molecular formula C12H12FN3S and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-cyclopropyl-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID115390275
Molecular FormulaC12H12FN3S
Molecular Weight249.31 g/mol
Exact Mass249.07
IUPAC Name4-cyclopropyl-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(Cc2n[nH]c(=S)n2C2CC2)cc1
InChIInChI=1S/C12H12FN3S/c13-9-3-1-8(2-4-9)7-11-14-15-12(17)16(11)10-5-6-10/h1-4,10H,5-7H2,(H,15,17)
InChIKeyHQGQYVUUBMHIBJ-UHFFFAOYSA-N
XLogP3.01
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.01
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-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 115390275) is 4-cyclopropyl-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione is Fc1ccc(Cc2n[nH]c(=S)n2C2CC2)cc1.
What is the InChIKey of 4-cyclopropyl-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is HQGQYVUUBMHIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3S/c13-9-3-1-8(2-4-9)7-11-14-15-12(17)16(11)10-5-6-10/h1-4,10H,5-7H2,(H,15,17).
What are the key properties of 4-cyclopropyl-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 249.31 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).