N-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide

C17H15FN4O — CID 42692691

IUPACN-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1cccc(-n2cnc(C(=O)NCc3ccc(F)cc3)n2)c1
InChIInChI=1S/C17H15FN4O/c1-12-3-2-4-15(9-12)22-11-20-16(21-22)17(23)19-10-13-5-7-14(18)8-6-13/h2-9,11H,10H2,1H3,(H,19,23)
InChIKeyFFEMLGFFLGPDID-UHFFFAOYSA-N
MW310.33 g/mol
LogP2.64
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide

N-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 42692691) has the molecular formula C17H15FN4O and a molecular weight of 310.33 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID42692691
Molecular FormulaC17H15FN4O
Molecular Weight310.33 g/mol
Exact Mass310.12
IUPAC NameN-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1cccc(-n2cnc(C(=O)NCc3ccc(F)cc3)n2)c1
InChIInChI=1S/C17H15FN4O/c1-12-3-2-4-15(9-12)22-11-20-16(21-22)17(23)19-10-13-5-7-14(18)8-6-13/h2-9,11H,10H2,1H3,(H,19,23)
InChIKeyFFEMLGFFLGPDID-UHFFFAOYSA-N
XLogP2.64
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide (CID 42692691) is N-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide is Cc1cccc(-n2cnc(C(=O)NCc3ccc(F)cc3)n2)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is FFEMLGFFLGPDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O/c1-12-3-2-4-15(9-12)22-11-20-16(21-22)17(23)19-10-13-5-7-14(18)8-6-13/h2-9,11H,10H2,1H3,(H,19,23).
What are the key properties of N-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide?
N-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 310.33 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 42692691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).