1-cyclopropyl-5-[5-[(2-fluorophenyl)methyl]-2-(3-phenylpropyl)-1,2,4-triazol-3-yl]-2-methylpyridin-4-one

C27H27FN4O — CID 155966366

IUPAC1-cyclopropyl-5-[5-[(2-fluorophenyl)methyl]-2-(3-phenylpropyl)-1,2,4-triazol-3-yl]-2-methylpyridin-4-one
SMILESCc1cc(=O)c(-c2nc(Cc3ccccc3F)nn2CCCc2ccccc2)cn1C1CC1
InChIInChI=1S/C27H27FN4O/c1-19-16-25(33)23(18-31(19)22-13-14-22)27-29-26(17-21-11-5-6-12-24(21)28)30-32(27)15-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-12,16,18,22H,7,10,13-15,17H2,1H3
InChIKeyPLAJFRHXKNZPJX-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.11
Rot. Bonds8

About 1-cyclopropyl-5-[5-[(2-fluorophenyl)methyl]-2-(3-phenylpropyl)-1,2,4-triazol-3-yl]-2-methylpyridin-4-one

1-cyclopropyl-5-[5-[(2-fluorophenyl)methyl]-2-(3-phenylpropyl)-1,2,4-triazol-3-yl]-2-methylpyridin-4-one (PubChem CID 155966366) has the molecular formula C27H27FN4O and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-cyclopropyl-5-[5-[(2-fluorophenyl)methyl]-2-(3-phenylpropyl)-1,2,4-triazol-3-yl]-2-methylpyridin-4-one.

Molecular Properties

Compound Name1-cyclopropyl-5-[5-[(2-fluorophenyl)methyl]-2-(3-phenylpropyl)-1,2,4-triazol-3-yl]-2-methylpyridin-4-one
PubChem CID155966366
Molecular FormulaC27H27FN4O
Molecular Weight442.54 g/mol
Exact Mass442.22
IUPAC Name1-cyclopropyl-5-[5-[(2-fluorophenyl)methyl]-2-(3-phenylpropyl)-1,2,4-triazol-3-yl]-2-methylpyridin-4-one
SMILESCc1cc(=O)c(-c2nc(Cc3ccccc3F)nn2CCCc2ccccc2)cn1C1CC1
InChIInChI=1S/C27H27FN4O/c1-19-16-25(33)23(18-31(19)22-13-14-22)27-29-26(17-21-11-5-6-12-24(21)28)30-32(27)15-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-12,16,18,22H,7,10,13-15,17H2,1H3
InChIKeyPLAJFRHXKNZPJX-UHFFFAOYSA-N
XLogP5.11
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-[5-[(2-fluorophenyl)methyl]-2-(3-phenylpropyl)-1,2,4-triazol-3-yl]-2-methylpyridin-4-one?
The IUPAC name of 1-cyclopropyl-5-[5-[(2-fluorophenyl)methyl]-2-(3-phenylpropyl)-1,2,4-triazol-3-yl]-2-methylpyridin-4-one (CID 155966366) is 1-cyclopropyl-5-[5-[(2-fluorophenyl)methyl]-2-(3-phenylpropyl)-1,2,4-triazol-3-yl]-2-methylpyridin-4-one.
What is the SMILES notation for 1-cyclopropyl-5-[5-[(2-fluorophenyl)methyl]-2-(3-phenylpropyl)-1,2,4-triazol-3-yl]-2-methylpyridin-4-one?
The canonical SMILES for 1-cyclopropyl-5-[5-[(2-fluorophenyl)methyl]-2-(3-phenylpropyl)-1,2,4-triazol-3-yl]-2-methylpyridin-4-one is Cc1cc(=O)c(-c2nc(Cc3ccccc3F)nn2CCCc2ccccc2)cn1C1CC1.
What is the InChIKey of 1-cyclopropyl-5-[5-[(2-fluorophenyl)methyl]-2-(3-phenylpropyl)-1,2,4-triazol-3-yl]-2-methylpyridin-4-one?
The InChIKey is PLAJFRHXKNZPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O/c1-19-16-25(33)23(18-31(19)22-13-14-22)27-29-26(17-21-11-5-6-12-24(21)28)30-32(27)15-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-12,16,18,22H,7,10,13-15,17H2,1H3.
What are the key properties of 1-cyclopropyl-5-[5-[(2-fluorophenyl)methyl]-2-(3-phenylpropyl)-1,2,4-triazol-3-yl]-2-methylpyridin-4-one?
1-cyclopropyl-5-[5-[(2-fluorophenyl)methyl]-2-(3-phenylpropyl)-1,2,4-triazol-3-yl]-2-methylpyridin-4-one has a molecular weight of 442.54 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-[5-[(2-fluorophenyl)methyl]-2-(3-phenylpropyl)-1,2,4-triazol-3-yl]-2-methylpyridin-4-one is sourced from PubChem (CID 155966366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).