2-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-1-phenylethanone

C22H18FN5O — CID 53492673

IUPAC2-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-1-phenylethanone
SMILESO=C(Cn1nc(-c2cccnc2)nc1NCc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H18FN5O/c23-19-10-8-16(9-11-19)13-25-22-26-21(18-7-4-12-24-14-18)27-28(22)15-20(29)17-5-2-1-3-6-17/h1-12,14H,13,15H2,(H,25,26,27)
InChIKeyISZFJFZPHVBOQY-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.97
Rot. Bonds7

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

2-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-1-phenylethanone (PubChem CID 53492673) has the molecular formula C22H18FN5O and a molecular weight of 387.42 g/mol. Its IUPAC name is 2-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-1-phenylethanone
PubChem CID53492673
Molecular FormulaC22H18FN5O
Molecular Weight387.42 g/mol
Exact Mass387.15
IUPAC Name2-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-1-phenylethanone
SMILESO=C(Cn1nc(-c2cccnc2)nc1NCc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H18FN5O/c23-19-10-8-16(9-11-19)13-25-22-26-21(18-7-4-12-24-14-18)27-28(22)15-20(29)17-5-2-1-3-6-17/h1-12,14H,13,15H2,(H,25,26,27)
InChIKeyISZFJFZPHVBOQY-UHFFFAOYSA-N
XLogP3.97
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-1-phenylethanone with MolForge

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Related Compounds

5-[(4-fluorophenyl)methylamino]-N-phenyl-3-pyridin-3-yl-1,2,4-triazole-1-carboxamide
CID 142770533
[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3432212
(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
CID 2979853
1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]but-3-en-1-one
CID 163484530
2-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-amine
CID 3652908
1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-(imino-λ3-iodanyl)ethanone
CID 144712616
2-(4-chlorophenoxy)-1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
CID 3504038
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3922831
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone
CID 3296582
1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one
CID 22332243
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
CID 3896976
1-(4-fluorophenyl)-2-(5-pyridin-3-yltetrazol-2-yl)ethanone
CID 860973

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-1-phenylethanone?
The IUPAC name of 2-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-1-phenylethanone (CID 53492673) is 2-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-1-phenylethanone is O=C(Cn1nc(-c2cccnc2)nc1NCc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 2-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-1-phenylethanone?
The InChIKey is ISZFJFZPHVBOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O/c23-19-10-8-16(9-11-19)13-25-22-26-21(18-7-4-12-24-14-18)27-28(22)15-20(29)17-5-2-1-3-6-17/h1-12,14H,13,15H2,(H,25,26,27).
What are the key properties of 2-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-1-phenylethanone?
2-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-1-phenylethanone has a molecular weight of 387.42 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-1-phenylethanone is sourced from PubChem (CID 53492673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).