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

C17H14ClFN4O — CID 9152265

IUPAC1-(2-chloro-5-methylphenyl)-N-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1ccc(Cl)c(-n2nnc(C(=O)Nc3ccc(F)cc3)c2C)c1
InChIInChI=1S/C17H14ClFN4O/c1-10-3-8-14(18)15(9-10)23-11(2)16(21-22-23)17(24)20-13-6-4-12(19)5-7-13/h3-9H,1-2H3,(H,20,24)
InChIKeyKASKZLDHOIMNQS-UHFFFAOYSA-N
MW344.78 g/mol
LogP3.93
Rot. Bonds3

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

1-(2-chloro-5-methylphenyl)-N-(4-fluorophenyl)-5-methyltriazole-4-carboxamide (PubChem CID 9152265) has the molecular formula C17H14ClFN4O and a molecular weight of 344.78 g/mol. Its IUPAC name is 1-(2-chloro-5-methylphenyl)-N-(4-fluorophenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-5-methylphenyl)-N-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
PubChem CID9152265
Molecular FormulaC17H14ClFN4O
Molecular Weight344.78 g/mol
Exact Mass344.08
IUPAC Name1-(2-chloro-5-methylphenyl)-N-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1ccc(Cl)c(-n2nnc(C(=O)Nc3ccc(F)cc3)c2C)c1
InChIInChI=1S/C17H14ClFN4O/c1-10-3-8-14(18)15(9-10)23-11(2)16(21-22-23)17(24)20-13-6-4-12(19)5-7-13/h3-9H,1-2H3,(H,20,24)
InChIKeyKASKZLDHOIMNQS-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 1-(2-chloro-5-methylphenyl)-N-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(2-chloro-5-methylphenyl)-N-(4-fluorophenyl)-5-methyltriazole-4-carboxamide (CID 9152265) is 1-(2-chloro-5-methylphenyl)-N-(4-fluorophenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(2-chloro-5-methylphenyl)-N-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(2-chloro-5-methylphenyl)-N-(4-fluorophenyl)-5-methyltriazole-4-carboxamide is Cc1ccc(Cl)c(-n2nnc(C(=O)Nc3ccc(F)cc3)c2C)c1.
What is the InChIKey of 1-(2-chloro-5-methylphenyl)-N-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is KASKZLDHOIMNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O/c1-10-3-8-14(18)15(9-10)23-11(2)16(21-22-23)17(24)20-13-6-4-12(19)5-7-13/h3-9H,1-2H3,(H,20,24).
What are the key properties of 1-(2-chloro-5-methylphenyl)-N-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
1-(2-chloro-5-methylphenyl)-N-(4-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 1-(2-chloro-5-methylphenyl)-N-(4-fluorophenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 9152265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).