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

C15H13FN4O2S — CID 46545747

IUPAC1-(3-fluorophenyl)-N-methoxy-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCON(C)C(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C15H13FN4O2S/c1-19(22-2)15(21)13-17-14(12-7-4-8-23-12)20(18-13)11-6-3-5-10(16)9-11/h3-9H,1-2H3
InChIKeyXQPSNESETLLVFE-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.77
Rot. Bonds4

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

1-(3-fluorophenyl)-N-methoxy-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 46545747) has the molecular formula C15H13FN4O2S and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-N-methoxy-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-fluorophenyl)-N-methoxy-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID46545747
Molecular FormulaC15H13FN4O2S
Molecular Weight332.36 g/mol
Exact Mass332.07
IUPAC Name1-(3-fluorophenyl)-N-methoxy-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCON(C)C(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C15H13FN4O2S/c1-19(22-2)15(21)13-17-14(12-7-4-8-23-12)20(18-13)11-6-3-5-10(16)9-11/h3-9H,1-2H3
InChIKeyXQPSNESETLLVFE-UHFFFAOYSA-N
XLogP2.77
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methoxy-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46577778
1-(3-fluorophenyl)-N-methyl-N-piperidin-4-yl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119442904
1-(3-fluorophenyl)-N-methyl-N-(pyridin-3-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 86917157
N-[2-(diethylamino)ethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55515617
N-(2,3-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18277182
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46463318
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55514025
N-(2,5-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18269014
(2-chloro-5-methylphenyl) 1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 18281820
N-ethyl-1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 22830523
1-(3-fluorophenyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55599770
1-(3-fluorophenyl)-N'-(1H-pyrrole-2-carbonyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide
CID 78839548

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-N-methoxy-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(3-fluorophenyl)-N-methoxy-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 46545747) is 1-(3-fluorophenyl)-N-methoxy-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(3-fluorophenyl)-N-methoxy-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(3-fluorophenyl)-N-methoxy-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is CON(C)C(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1.
What is the InChIKey of 1-(3-fluorophenyl)-N-methoxy-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is XQPSNESETLLVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O2S/c1-19(22-2)15(21)13-17-14(12-7-4-8-23-12)20(18-13)11-6-3-5-10(16)9-11/h3-9H,1-2H3.
What are the key properties of 1-(3-fluorophenyl)-N-methoxy-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
1-(3-fluorophenyl)-N-methoxy-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 332.36 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-N-methoxy-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 46545747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).