N-(3-chlorophenyl)-1-(3-fluorophenyl)-5-methyltriazole-4-carboxamide

C16H12ClFN4O — CID 2137599

IUPACN-(3-chlorophenyl)-1-(3-fluorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc(Cl)c2)nnn1-c1cccc(F)c1
InChIInChI=1S/C16H12ClFN4O/c1-10-15(16(23)19-13-6-2-4-11(17)8-13)20-21-22(10)14-7-3-5-12(18)9-14/h2-9H,1H3,(H,19,23)
InChIKeyHEPXMCQJPVVIHO-UHFFFAOYSA-N
MW330.75 g/mol
LogP3.62
Rot. Bonds3

About N-(3-chlorophenyl)-1-(3-fluorophenyl)-5-methyltriazole-4-carboxamide

N-(3-chlorophenyl)-1-(3-fluorophenyl)-5-methyltriazole-4-carboxamide (PubChem CID 2137599) has the molecular formula C16H12ClFN4O and a molecular weight of 330.75 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1-(3-fluorophenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-1-(3-fluorophenyl)-5-methyltriazole-4-carboxamide
PubChem CID2137599
Molecular FormulaC16H12ClFN4O
Molecular Weight330.75 g/mol
Exact Mass330.07
IUPAC NameN-(3-chlorophenyl)-1-(3-fluorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc(Cl)c2)nnn1-c1cccc(F)c1
InChIInChI=1S/C16H12ClFN4O/c1-10-15(16(23)19-13-6-2-4-11(17)8-13)20-21-22(10)14-7-3-5-12(18)9-14/h2-9H,1H3,(H,19,23)
InChIKeyHEPXMCQJPVVIHO-UHFFFAOYSA-N
XLogP3.62
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-1-(3-fluorophenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-1-(3-fluorophenyl)-5-methyltriazole-4-carboxamide (CID 2137599) is N-(3-chlorophenyl)-1-(3-fluorophenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-1-(3-fluorophenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-1-(3-fluorophenyl)-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2cccc(Cl)c2)nnn1-c1cccc(F)c1.
What is the InChIKey of N-(3-chlorophenyl)-1-(3-fluorophenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is HEPXMCQJPVVIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O/c1-10-15(16(23)19-13-6-2-4-11(17)8-13)20-21-22(10)14-7-3-5-12(18)9-14/h2-9H,1H3,(H,19,23).
What are the key properties of N-(3-chlorophenyl)-1-(3-fluorophenyl)-5-methyltriazole-4-carboxamide?
N-(3-chlorophenyl)-1-(3-fluorophenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 330.75 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-1-(3-fluorophenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 2137599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).