1-(3-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C20H14FN5O4S — CID 52553435

IUPAC1-(3-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCOc1ccc(NC(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H14FN5O4S/c1-30-14-7-8-15(16(11-14)26(28)29)22-20(27)18-23-19(17-6-3-9-31-17)25(24-18)13-5-2-4-12(21)10-13/h2-11H,1H3,(H,22,27)
InChIKeyLOUCAXFXJUMDRD-UHFFFAOYSA-N
MW439.43 g/mol
LogP4.30
Rot. Bonds6

About 1-(3-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

1-(3-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 52553435) has the molecular formula C20H14FN5O4S and a molecular weight of 439.43 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID52553435
Molecular FormulaC20H14FN5O4S
Molecular Weight439.43 g/mol
Exact Mass439.08
IUPAC Name1-(3-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCOc1ccc(NC(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H14FN5O4S/c1-30-14-7-8-15(16(11-14)26(28)29)22-20(27)18-23-19(17-6-3-9-31-17)25(24-18)13-5-2-4-12(21)10-13/h2-11H,1H3,(H,22,27)
InChIKeyLOUCAXFXJUMDRD-UHFFFAOYSA-N
XLogP4.30
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(3-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide 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-(2,3-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18277182
N-(2,5-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18269014
N-(2,5-dimethoxyphenyl)-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 42090253
1-(3-fluorophenyl)-N-methoxy-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46545747
N-(4-methoxy-2-nitrophenyl)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 19509038
N-[2-(diethylamino)ethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55515617
2-N,6-N-bis(4-methoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 3620305
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509719
1-(3-fluorophenyl)-N'-(1H-pyrrole-2-carbonyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide
CID 78839548
1-(3-fluorophenyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55599770
N-(2-fluorophenyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 41466857
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509882

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(3-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 52553435) is 1-(3-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(3-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(3-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is COc1ccc(NC(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is LOUCAXFXJUMDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN5O4S/c1-30-14-7-8-15(16(11-14)26(28)29)22-20(27)18-23-19(17-6-3-9-31-17)25(24-18)13-5-2-4-12(21)10-13/h2-11H,1H3,(H,22,27).
What are the key properties of 1-(3-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
1-(3-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 439.43 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 52553435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).