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

C21H17FN4OS — CID 18277182

IUPACN-(2,3-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCc1cccc(NC(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)c1C
InChIInChI=1S/C21H17FN4OS/c1-13-6-3-9-17(14(13)2)23-21(27)19-24-20(18-10-5-11-28-18)26(25-19)16-8-4-7-15(22)12-16/h3-12H,1-2H3,(H,23,27)
InChIKeyUTGSWQXVDXFHPS-UHFFFAOYSA-N
MW392.46 g/mol
LogP5.00
Rot. Bonds4

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

N-(2,3-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 18277182) has the molecular formula C21H17FN4OS and a molecular weight of 392.46 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID18277182
Molecular FormulaC21H17FN4OS
Molecular Weight392.46 g/mol
Exact Mass392.11
IUPAC NameN-(2,3-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCc1cccc(NC(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)c1C
InChIInChI=1S/C21H17FN4OS/c1-13-6-3-9-17(14(13)2)23-21(27)19-24-20(18-10-5-11-28-18)26(25-19)16-8-4-7-15(22)12-16/h3-12H,1-2H3,(H,23,27)
InChIKeyUTGSWQXVDXFHPS-UHFFFAOYSA-N
XLogP5.00
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,5-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18269014
N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 31844633
1-(3-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 52553435
N-[2-(diethylamino)ethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55515617
N-(2-fluorophenyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 41466857
1-(3-fluorophenyl)-N-methoxy-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46545747
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
(2-chloro-5-methylphenyl) 1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 18281820
N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 52815815
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55512797
1-(3-fluorophenyl)-N-(5-morpholin-4-yl-2-pyridinyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 38143018

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(2,3-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 18277182) is N-(2,3-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is Cc1cccc(NC(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is UTGSWQXVDXFHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4OS/c1-13-6-3-9-17(14(13)2)23-21(27)19-24-20(18-10-5-11-28-18)26(25-19)16-8-4-7-15(22)12-16/h3-12H,1-2H3,(H,23,27).
What are the key properties of N-(2,3-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
N-(2,3-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 18277182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).