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

C14H17FN4S — CID 62978845

IUPAC4-cyclopropyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione
SMILESCC(c1ccccc1F)N(C)c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C14H17FN4S/c1-9(11-5-3-4-6-12(11)15)18(2)13-16-17-14(20)19(13)10-7-8-10/h3-6,9-10H,7-8H2,1-2H3,(H,17,20)
InChIKeyXRTVCBNOXOLGKE-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.61
Rot. Bonds4

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

4-cyclopropyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 62978845) has the molecular formula C14H17FN4S and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-cyclopropyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID62978845
Molecular FormulaC14H17FN4S
Molecular Weight292.38 g/mol
Exact Mass292.12
IUPAC Name4-cyclopropyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione
SMILESCC(c1ccccc1F)N(C)c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C14H17FN4S/c1-9(11-5-3-4-6-12(11)15)18(2)13-16-17-14(20)19(13)10-7-8-10/h3-6,9-10H,7-8H2,1-2H3,(H,17,20)
InChIKeyXRTVCBNOXOLGKE-UHFFFAOYSA-N
XLogP3.61
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-cyclopropyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione (CID 62978845) is 4-cyclopropyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione is CC(c1ccccc1F)N(C)c1n[nH]c(=S)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is XRTVCBNOXOLGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4S/c1-9(11-5-3-4-6-12(11)15)18(2)13-16-17-14(20)19(13)10-7-8-10/h3-6,9-10H,7-8H2,1-2H3,(H,17,20).
What are the key properties of 4-cyclopropyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 292.38 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62978845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).