4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-1-benzothiophene-2-carboxamide

C12H9FN4OS — CID 78927864

IUPAC4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-1-benzothiophene-2-carboxamide
SMILESCc1nc(NC(=O)c2cc3c(F)cccc3s2)n[nH]1
InChIInChI=1S/C12H9FN4OS/c1-6-14-12(17-16-6)15-11(18)10-5-7-8(13)3-2-4-9(7)19-10/h2-5H,1H3,(H2,14,15,16,17,18)
InChIKeyWNJYEGSNBJMVAY-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.72
Rot. Bonds2

About 4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-1-benzothiophene-2-carboxamide

4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-1-benzothiophene-2-carboxamide (PubChem CID 78927864) has the molecular formula C12H9FN4OS and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-1-benzothiophene-2-carboxamide
PubChem CID78927864
Molecular FormulaC12H9FN4OS
Molecular Weight276.30 g/mol
Exact Mass276.05
IUPAC Name4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-1-benzothiophene-2-carboxamide
SMILESCc1nc(NC(=O)c2cc3c(F)cccc3s2)n[nH]1
InChIInChI=1S/C12H9FN4OS/c1-6-14-12(17-16-6)15-11(18)10-5-7-8(13)3-2-4-9(7)19-10/h2-5H,1H3,(H2,14,15,16,17,18)
InChIKeyWNJYEGSNBJMVAY-UHFFFAOYSA-N
XLogP2.72
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-1-benzothiophene-2-carboxamide 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-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-1-benzothiophene-2-carboxamide (CID 78927864) is 4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-1-benzothiophene-2-carboxamide is Cc1nc(NC(=O)c2cc3c(F)cccc3s2)n[nH]1.
What is the InChIKey of 4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is WNJYEGSNBJMVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4OS/c1-6-14-12(17-16-6)15-11(18)10-5-7-8(13)3-2-4-9(7)19-10/h2-5H,1H3,(H2,14,15,16,17,18).
What are the key properties of 4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-1-benzothiophene-2-carboxamide?
4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 276.30 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 78927864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).