N-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

C18H13FN4O2S — CID 7999048

IUPACN-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1oc2ccccc2c1CSc1ncn[nH]1
InChIInChI=1S/C18H13FN4O2S/c19-11-5-7-12(8-6-11)22-17(24)16-14(9-26-18-20-10-21-23-18)13-3-1-2-4-15(13)25-16/h1-8,10H,9H2,(H,22,24)(H,20,21,23)
InChIKeyTUSQLLOBBJCTOO-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.23
Rot. Bonds5

About N-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

N-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 7999048) has the molecular formula C18H13FN4O2S and a molecular weight of 368.39 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
PubChem CID7999048
Molecular FormulaC18H13FN4O2S
Molecular Weight368.39 g/mol
Exact Mass368.07
IUPAC NameN-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1oc2ccccc2c1CSc1ncn[nH]1
InChIInChI=1S/C18H13FN4O2S/c19-11-5-7-12(8-6-11)22-17(24)16-14(9-26-18-20-10-21-23-18)13-3-1-2-4-15(13)25-16/h1-8,10H,9H2,(H,22,24)(H,20,21,23)
InChIKeyTUSQLLOBBJCTOO-UHFFFAOYSA-N
XLogP4.23
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-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 N-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (CID 7999048) is N-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is O=C(Nc1ccc(F)cc1)c1oc2ccccc2c1CSc1ncn[nH]1.
What is the InChIKey of N-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is TUSQLLOBBJCTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O2S/c19-11-5-7-12(8-6-11)22-17(24)16-14(9-26-18-20-10-21-23-18)13-3-1-2-4-15(13)25-16/h1-8,10H,9H2,(H,22,24)(H,20,21,23).
What are the key properties of N-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
N-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 368.39 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 7999048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).