4-acetyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide

C16H13FN4O2S — CID 75475913

IUPAC4-acetyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide
SMILESCC(=O)c1csc(C(=O)Nc2n[nH]c(Cc3cccc(F)c3)n2)c1
InChIInChI=1S/C16H13FN4O2S/c1-9(22)11-7-13(24-8-11)15(23)19-16-18-14(20-21-16)6-10-3-2-4-12(17)5-10/h2-5,7-8H,6H2,1H3,(H2,18,19,20,21,23)
InChIKeyOVOZVGQVMALBSP-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.05
Rot. Bonds5

About 4-acetyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide

4-acetyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide (PubChem CID 75475913) has the molecular formula C16H13FN4O2S and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-acetyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide
PubChem CID75475913
Molecular FormulaC16H13FN4O2S
Molecular Weight344.37 g/mol
Exact Mass344.07
IUPAC Name4-acetyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide
SMILESCC(=O)c1csc(C(=O)Nc2n[nH]c(Cc3cccc(F)c3)n2)c1
InChIInChI=1S/C16H13FN4O2S/c1-9(22)11-7-13(24-8-11)15(23)19-16-18-14(20-21-16)6-10-3-2-4-12(17)5-10/h2-5,7-8H,6H2,1H3,(H2,18,19,20,21,23)
InChIKeyOVOZVGQVMALBSP-UHFFFAOYSA-N
XLogP3.05
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide?
The IUPAC name of 4-acetyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide (CID 75475913) is 4-acetyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide is CC(=O)c1csc(C(=O)Nc2n[nH]c(Cc3cccc(F)c3)n2)c1.
What is the InChIKey of 4-acetyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide?
The InChIKey is OVOZVGQVMALBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2S/c1-9(22)11-7-13(24-8-11)15(23)19-16-18-14(20-21-16)6-10-3-2-4-12(17)5-10/h2-5,7-8H,6H2,1H3,(H2,18,19,20,21,23).
What are the key properties of 4-acetyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide?
4-acetyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide has a molecular weight of 344.37 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 75475913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).