N-(3-chloro-2-methylphenyl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide

C17H14ClFN4O — CID 2151476

IUPACN-(3-chloro-2-methylphenyl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1nnn(-c2ccccc2F)c1C
InChIInChI=1S/C17H14ClFN4O/c1-10-12(18)6-5-8-14(10)20-17(24)16-11(2)23(22-21-16)15-9-4-3-7-13(15)19/h3-9H,1-2H3,(H,20,24)
InChIKeyUFSSWXSQQXOLMR-UHFFFAOYSA-N
MW344.78 g/mol
LogP3.93
Rot. Bonds3

About N-(3-chloro-2-methylphenyl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide

N-(3-chloro-2-methylphenyl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide (PubChem CID 2151476) has the molecular formula C17H14ClFN4O and a molecular weight of 344.78 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide
PubChem CID2151476
Molecular FormulaC17H14ClFN4O
Molecular Weight344.78 g/mol
Exact Mass344.08
IUPAC NameN-(3-chloro-2-methylphenyl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1nnn(-c2ccccc2F)c1C
InChIInChI=1S/C17H14ClFN4O/c1-10-12(18)6-5-8-14(10)20-17(24)16-11(2)23(22-21-16)15-9-4-3-7-13(15)19/h3-9H,1-2H3,(H,20,24)
InChIKeyUFSSWXSQQXOLMR-UHFFFAOYSA-N
XLogP3.93
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.78
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide (CID 2151476) is N-(3-chloro-2-methylphenyl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide is Cc1c(Cl)cccc1NC(=O)c1nnn(-c2ccccc2F)c1C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is UFSSWXSQQXOLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O/c1-10-12(18)6-5-8-14(10)20-17(24)16-11(2)23(22-21-16)15-9-4-3-7-13(15)19/h3-9H,1-2H3,(H,20,24).
What are the key properties of N-(3-chloro-2-methylphenyl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide?
N-(3-chloro-2-methylphenyl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 344.78 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 2151476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).