[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-phenylmethanone

C22H17FN4O — CID 15991331

IUPAC[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C22H17FN4O/c23-19-13-11-16(12-14-19)15-24-22-25-20(17-7-3-1-4-8-17)26-27(22)21(28)18-9-5-2-6-10-18/h1-14H,15H2,(H,24,25,26)
InChIKeyPXMZNKNCUKWFAH-UHFFFAOYSA-N
MW372.40 g/mol
LogP4.38
Rot. Bonds5

About [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-phenylmethanone

[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-phenylmethanone (PubChem CID 15991331) has the molecular formula C22H17FN4O and a molecular weight of 372.40 g/mol. Its IUPAC name is [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-phenylmethanone
PubChem CID15991331
Molecular FormulaC22H17FN4O
Molecular Weight372.40 g/mol
Exact Mass372.14
IUPAC Name[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C22H17FN4O/c23-19-13-11-16(12-14-19)15-24-22-25-20(17-7-3-1-4-8-17)26-27(22)21(28)18-9-5-2-6-10-18/h1-14H,15H2,(H,24,25,26)
InChIKeyPXMZNKNCUKWFAH-UHFFFAOYSA-N
XLogP4.38
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Benzamido-5-phenyl-1,2,4-triazole
CID 570244
N-benzyl-3-phenyl-1-propionyl-1H-1,2,4-triazol-5-amine
CID 970657
9-phenylacetyl-2-(2-fluorophenyl)-7,8,9,10-tetrahydropyrido[3,4-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)one
CID 135767482
12-Benzoyl-4-(2-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 136035277
1-acetyl-N-(4-fluorobenzyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 970076
N-(4-fluorobenzyl)-1-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 2212212
1-acetyl-N-(4-fluorobenzyl)-3-(4-methylphenyl)-1H-1,2,4-triazol-5-amine
CID 2973030
4-methyl-N-(5-phenyl-4H-1,2,4-triazol-3-yl)benzamide
CID 17429448
3-phenyl-1-(phenylacetyl)-1H-1,2,4-triazol-5-amine
CID 969682
3-(4-methylphenyl)-1-(phenylacetyl)-1H-1,2,4-triazol-5-amine
CID 974955
1-(4-Fluorobenzoyl)-N-[(4-fluorophenyl)methyl]-3-phenyl-1H-1,2,4-triazol-5-amine
CID 15991333
1-[5-(Benzylamino)-3-(2-fluorophenyl)-1,2,4-triazol-1-yl]propan-1-one
CID 142770568

Frequently Asked Questions

What is the IUPAC name of [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-phenylmethanone?
The IUPAC name of [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-phenylmethanone (CID 15991331) is [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-phenylmethanone.
What is the SMILES notation for [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-phenylmethanone?
The canonical SMILES for [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-phenylmethanone is O=C(c1ccccc1)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1.
What is the InChIKey of [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-phenylmethanone?
The InChIKey is PXMZNKNCUKWFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O/c23-19-13-11-16(12-14-19)15-24-22-25-20(17-7-3-1-4-8-17)26-27(22)21(28)18-9-5-2-6-10-18/h1-14H,15H2,(H,24,25,26).
What are the key properties of [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-phenylmethanone?
[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-phenylmethanone has a molecular weight of 372.40 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-phenylmethanone is sourced from PubChem (CID 15991331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).