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

C14H12N4OS — CID 46269757

IUPAC[5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESCc1cccc(-c2nc(N)n(C(=O)c3cccs3)n2)c1
InChIInChI=1S/C14H12N4OS/c1-9-4-2-5-10(8-9)12-16-14(15)18(17-12)13(19)11-6-3-7-20-11/h2-8H,1H3,(H2,15,16,17)
InChIKeyGSGWRAAZCWZYIH-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.59
Rot. Bonds2

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

[5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (PubChem CID 46269757) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is [5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
PubChem CID46269757
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name[5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESCc1cccc(-c2nc(N)n(C(=O)c3cccs3)n2)c1
InChIInChI=1S/C14H12N4OS/c1-9-4-2-5-10(8-9)12-16-14(15)18(17-12)13(19)11-6-3-7-20-11/h2-8H,1H3,(H2,15,16,17)
InChIKeyGSGWRAAZCWZYIH-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

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Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (CID 46269757) is [5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is Cc1cccc(-c2nc(N)n(C(=O)c3cccs3)n2)c1.
What is the InChIKey of [5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is GSGWRAAZCWZYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS/c1-9-4-2-5-10(8-9)12-16-14(15)18(17-12)13(19)11-6-3-7-20-11/h2-8H,1H3,(H2,15,16,17).
What are the key properties of [5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
[5-amino-3-(3-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-(3-methylphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 46269757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).