5-amino-3-(4-fluorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide

C10H10FN5S — CID 10562700

IUPAC5-amino-3-(4-fluorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide
SMILESCNC(=S)n1nc(-c2ccc(F)cc2)nc1N
InChIInChI=1S/C10H10FN5S/c1-13-10(17)16-9(12)14-8(15-16)6-2-4-7(11)5-3-6/h2-5H,1H3,(H,13,17)(H2,12,14,15)
InChIKeyIGXNSGLCSAVVOD-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.02
Rot. Bonds1

About 5-amino-3-(4-fluorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide

5-amino-3-(4-fluorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide (PubChem CID 10562700) has the molecular formula C10H10FN5S and a molecular weight of 251.29 g/mol. Its IUPAC name is 5-amino-3-(4-fluorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound Name5-amino-3-(4-fluorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide
PubChem CID10562700
Molecular FormulaC10H10FN5S
Molecular Weight251.29 g/mol
Exact Mass251.06
IUPAC Name5-amino-3-(4-fluorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide
SMILESCNC(=S)n1nc(-c2ccc(F)cc2)nc1N
InChIInChI=1S/C10H10FN5S/c1-13-10(17)16-9(12)14-8(15-16)6-2-4-7(11)5-3-6/h2-5H,1H3,(H,13,17)(H2,12,14,15)
InChIKeyIGXNSGLCSAVVOD-UHFFFAOYSA-N
XLogP1.02
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-amino-3-(4-fluorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide with MolForge

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

Launch Full Analysis

Related Compounds

Triamiphos
CID 13943
1H-1,2,4-Triazole-1-carbothioamide, 5-amino-3-(4-chlorophenyl)-N-methyl-
CID 3074943
Mls003115328
CID 318161
5-(4-fluorophenyl)-4H-1,2,4-triazol-3-amine
CID 652295
1-methyl-3-phenyl-1H-1,2,4-triazol-5-amine
CID 12581307
3-(2-Fluorophenyl)-4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 3087998
4H-1,2,4-Triazole, 3-(4-fluorophenyl)-4-methyl-5-(methylthio)-
CID 3088008
1-acetyl-N-(4-fluorobenzyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 970076
5-(4-Fluoro-phenyl)-2H-[1,2,4]triazol-3-ylamine
CID 2858656
4-[(4-Fluorophenyl)methyl]-5-phenyl-1,2,4-triazol-3-amine
CID 118726300
2-Benzyl-5-phenyl-1,2,4-triazol-3-amine
CID 15563286
1H-1,2,4-Triazole, 1-methyl-3-(methylthio)-5-phenyl-
CID 215156

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-fluorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide?
The IUPAC name of 5-amino-3-(4-fluorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide (CID 10562700) is 5-amino-3-(4-fluorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for 5-amino-3-(4-fluorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for 5-amino-3-(4-fluorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide is CNC(=S)n1nc(-c2ccc(F)cc2)nc1N.
What is the InChIKey of 5-amino-3-(4-fluorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide?
The InChIKey is IGXNSGLCSAVVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN5S/c1-13-10(17)16-9(12)14-8(15-16)6-2-4-7(11)5-3-6/h2-5H,1H3,(H,13,17)(H2,12,14,15).
What are the key properties of 5-amino-3-(4-fluorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide?
5-amino-3-(4-fluorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide has a molecular weight of 251.29 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-fluorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 10562700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).