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

C22H18FN5O — CID 3936294

IUPAC[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)n2nc(-c3cccnc3)nc2NCc2ccc(F)cc2)c1
InChIInChI=1S/C22H18FN5O/c1-15-4-2-5-17(12-15)21(29)28-22(25-13-16-7-9-19(23)10-8-16)26-20(27-28)18-6-3-11-24-14-18/h2-12,14H,13H2,1H3,(H,25,26,27)
InChIKeyHXEIVHVEAOUXPN-UHFFFAOYSA-N
MW387.42 g/mol
LogP4.09
Rot. Bonds5

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

[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone (PubChem CID 3936294) has the molecular formula C22H18FN5O and a molecular weight of 387.42 g/mol. Its IUPAC name is [5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone
PubChem CID3936294
Molecular FormulaC22H18FN5O
Molecular Weight387.42 g/mol
Exact Mass387.15
IUPAC Name[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)n2nc(-c3cccnc3)nc2NCc2ccc(F)cc2)c1
InChIInChI=1S/C22H18FN5O/c1-15-4-2-5-17(12-15)21(29)28-22(25-13-16-7-9-19(23)10-8-16)26-20(27-28)18-6-3-11-24-14-18/h2-12,14H,13H2,1H3,(H,25,26,27)
InChIKeyHXEIVHVEAOUXPN-UHFFFAOYSA-N
XLogP4.09
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone (CID 3936294) is [5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)n2nc(-c3cccnc3)nc2NCc2ccc(F)cc2)c1.
What is the InChIKey of [5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone?
The InChIKey is HXEIVHVEAOUXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O/c1-15-4-2-5-17(12-15)21(29)28-22(25-13-16-7-9-19(23)10-8-16)26-20(27-28)18-6-3-11-24-14-18/h2-12,14H,13H2,1H3,(H,25,26,27).
What are the key properties of [5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone?
[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone has a molecular weight of 387.42 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 3936294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).