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

C18H17FN4O — CID 22332243

IUPAC1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C18H17FN4O/c1-2-16(24)23-18(20-12-13-8-10-15(19)11-9-13)21-17(22-23)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,20,21,22)
InChIKeyKXEJFCVBQPOKPW-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.75
Rot. Bonds5

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

1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one (PubChem CID 22332243) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is 1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one
PubChem CID22332243
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C18H17FN4O/c1-2-16(24)23-18(20-12-13-8-10-15(19)11-9-13)21-17(22-23)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,20,21,22)
InChIKeyKXEJFCVBQPOKPW-UHFFFAOYSA-N
XLogP3.75
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
CID 1294985
1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxyethanone
CID 3963784
1-[5-[(2-chlorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one
CID 972144
[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 2975793
(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-4-yl-1,2,4-triazol-1-yl]methanone
CID 142770542
1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]but-3-en-1-one
CID 163484530
5-[(4-fluorophenyl)methylamino]-N-phenyl-3-pyridin-3-yl-1,2,4-triazole-1-carboxamide
CID 142770533
1-[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methoxyethanone
CID 5137673
1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-(imino-λ3-iodanyl)ethanone
CID 144712616
[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone
CID 4560258
1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]propan-1-one
CID 3430070
[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3432212

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one?
The IUPAC name of 1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one (CID 22332243) is 1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one?
The canonical SMILES for 1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one is CCC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1.
What is the InChIKey of 1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one?
The InChIKey is KXEJFCVBQPOKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O/c1-2-16(24)23-18(20-12-13-8-10-15(19)11-9-13)21-17(22-23)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,20,21,22).
What are the key properties of 1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one?
1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one has a molecular weight of 324.36 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one is sourced from PubChem (CID 22332243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).