[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone

C14H12N4OS — CID 828553

IUPAC[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESCc1ccc(-c2nc(N)n(C(=O)c3cccs3)n2)cc1
InChIInChI=1S/C14H12N4OS/c1-9-4-6-10(7-5-9)12-16-14(15)18(17-12)13(19)11-3-2-8-20-11/h2-8H,1H3,(H2,15,16,17)
InChIKeyHIJGMKKAFIMROI-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.59
Rot. Bonds2

About [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone

[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (PubChem CID 828553) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
PubChem CID828553
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESCc1ccc(-c2nc(N)n(C(=O)c3cccs3)n2)cc1
InChIInChI=1S/C14H12N4OS/c1-9-4-6-10(7-5-9)12-16-14(15)18(17-12)13(19)11-3-2-8-20-11/h2-8H,1H3,(H2,15,16,17)
InChIKeyHIJGMKKAFIMROI-UHFFFAOYSA-N
XLogP2.59
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone 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

N-[2-(4-methylphenyl)-5-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]thiophene-2-carboxamide
CID 135400125
1-acetyl-3-phenyl-N-(2-thienylmethyl)-1H-1,2,4-triazol-5-amine
CID 2976015
N-hydroxy-4-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide
CID 135357669
[5-Amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
CID 828580
N-(4-fluorobenzyl)-3-phenyl-1-(2-thienylcarbonyl)-1H-1,2,4-triazol-5-amine
CID 2206587
N-(5-phenyl-1,2,4-thiadiazol-3-yl)thiophene-2-carboxamide
CID 2241562
[3,5-Bis[(phenylmethyl)amino]-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
CID 2243417
N-(3-phenyl-1,2,4-thiadiazol-5-yl)-2-thiophenecarboxamide
CID 972595
N-hydroxy-4-[(5-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]benzamide
CID 171345423
N-hydroxy-4-[(3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]benzamide
CID 171351805
[3-(2-Fluorophenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-thiophen-3-ylmethanone
CID 172453123
(5Z)-5-[(2E)-3-Phenylprop-2-EN-1-ylidene]-2-(thiophen-2-YL)-5H,6H-[1,2,4]triazolo[3,2-B][1,3]thiazol-6-one
CID 2139360

Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (CID 828553) is [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is Cc1ccc(-c2nc(N)n(C(=O)c3cccs3)n2)cc1.
What is the InChIKey of [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is HIJGMKKAFIMROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS/c1-9-4-6-10(7-5-9)12-16-14(15)18(17-12)13(19)11-3-2-8-20-11/h2-8H,1H3,(H2,15,16,17).
What are the key properties of [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone has a molecular weight of 284.34 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 828553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).