N-(2,5-difluorophenyl)-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide

C17H13F3N4O — CID 7246368

IUPACN-(2,5-difluorophenyl)-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)Nc3cc(F)ccc3F)c2C)cc1F
InChIInChI=1S/C17H13F3N4O/c1-9-3-5-12(8-14(9)20)24-10(2)16(22-23-24)17(25)21-15-7-11(18)4-6-13(15)19/h3-8H,1-2H3,(H,21,25)
InChIKeyVYJGHRUNJVKMLT-UHFFFAOYSA-N
MW346.31 g/mol
LogP3.55
Rot. Bonds3

About N-(2,5-difluorophenyl)-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide

N-(2,5-difluorophenyl)-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 7246368) has the molecular formula C17H13F3N4O and a molecular weight of 346.31 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
PubChem CID7246368
Molecular FormulaC17H13F3N4O
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC NameN-(2,5-difluorophenyl)-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)Nc3cc(F)ccc3F)c2C)cc1F
InChIInChI=1S/C17H13F3N4O/c1-9-3-5-12(8-14(9)20)24-10(2)16(22-23-24)17(25)21-15-7-11(18)4-6-13(15)19/h3-8H,1-2H3,(H,21,25)
InChIKeyVYJGHRUNJVKMLT-UHFFFAOYSA-N
XLogP3.55
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(2,5-difluorophenyl)-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide (CID 7246368) is N-(2,5-difluorophenyl)-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(2,5-difluorophenyl)-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide is Cc1ccc(-n2nnc(C(=O)Nc3cc(F)ccc3F)c2C)cc1F.
What is the InChIKey of N-(2,5-difluorophenyl)-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is VYJGHRUNJVKMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O/c1-9-3-5-12(8-14(9)20)24-10(2)16(22-23-24)17(25)21-15-7-11(18)4-6-13(15)19/h3-8H,1-2H3,(H,21,25).
What are the key properties of N-(2,5-difluorophenyl)-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide?
N-(2,5-difluorophenyl)-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 346.31 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 7246368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).