N-[1-(4-fluorophenyl)ethyl]-1-(4-methylphenyl)triazole-4-carboxamide

C18H17FN4O — CID 20973764

IUPACN-[1-(4-fluorophenyl)ethyl]-1-(4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(-n2cc(C(=O)NC(C)c3ccc(F)cc3)nn2)cc1
InChIInChI=1S/C18H17FN4O/c1-12-3-9-16(10-4-12)23-11-17(21-22-23)18(24)20-13(2)14-5-7-15(19)8-6-14/h3-11,13H,1-2H3,(H,20,24)
InChIKeyIFXKMZXJVLUJOW-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.21
Rot. Bonds4

About N-[1-(4-fluorophenyl)ethyl]-1-(4-methylphenyl)triazole-4-carboxamide

N-[1-(4-fluorophenyl)ethyl]-1-(4-methylphenyl)triazole-4-carboxamide (PubChem CID 20973764) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-1-(4-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-1-(4-methylphenyl)triazole-4-carboxamide
PubChem CID20973764
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-1-(4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(-n2cc(C(=O)NC(C)c3ccc(F)cc3)nn2)cc1
InChIInChI=1S/C18H17FN4O/c1-12-3-9-16(10-4-12)23-11-17(21-22-23)18(24)20-13(2)14-5-7-15(19)8-6-14/h3-11,13H,1-2H3,(H,20,24)
InChIKeyIFXKMZXJVLUJOW-UHFFFAOYSA-N
XLogP3.21
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-1-(4-methylphenyl)triazole-4-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-1-(4-methylphenyl)triazole-4-carboxamide (CID 20973764) is N-[1-(4-fluorophenyl)ethyl]-1-(4-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-1-(4-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-1-(4-methylphenyl)triazole-4-carboxamide is Cc1ccc(-n2cc(C(=O)NC(C)c3ccc(F)cc3)nn2)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-1-(4-methylphenyl)triazole-4-carboxamide?
The InChIKey is IFXKMZXJVLUJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O/c1-12-3-9-16(10-4-12)23-11-17(21-22-23)18(24)20-13(2)14-5-7-15(19)8-6-14/h3-11,13H,1-2H3,(H,20,24).
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-1-(4-methylphenyl)triazole-4-carboxamide?
N-[1-(4-fluorophenyl)ethyl]-1-(4-methylphenyl)triazole-4-carboxamide has a molecular weight of 324.36 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-1-(4-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 20973764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).