4-(4-cyclopentyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-1-(4-propan-2-ylphenyl)butan-2-one

C25H30N4O — CID 161045419

IUPAC4-(4-cyclopentyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-1-(4-propan-2-ylphenyl)butan-2-one
SMILESCC(C)c1ccc(CC(=O)CCc2nnc(-c3ccncc3)n2C2CCCC2)cc1
InChIInChI=1S/C25H30N4O/c1-18(2)20-9-7-19(8-10-20)17-23(30)11-12-24-27-28-25(21-13-15-26-16-14-21)29(24)22-5-3-4-6-22/h7-10,13-16,18,22H,3-6,11-12,17H2,1-2H3
InChIKeyUBLAQXFOYFTUNO-UHFFFAOYSA-N
MW402.54 g/mol
LogP5.32
Rot. Bonds8

About 4-(4-cyclopentyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-1-(4-propan-2-ylphenyl)butan-2-one

4-(4-cyclopentyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-1-(4-propan-2-ylphenyl)butan-2-one (PubChem CID 161045419) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is 4-(4-cyclopentyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-1-(4-propan-2-ylphenyl)butan-2-one.

Molecular Properties

Compound Name4-(4-cyclopentyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-1-(4-propan-2-ylphenyl)butan-2-one
PubChem CID161045419
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name4-(4-cyclopentyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-1-(4-propan-2-ylphenyl)butan-2-one
SMILESCC(C)c1ccc(CC(=O)CCc2nnc(-c3ccncc3)n2C2CCCC2)cc1
InChIInChI=1S/C25H30N4O/c1-18(2)20-9-7-19(8-10-20)17-23(30)11-12-24-27-28-25(21-13-15-26-16-14-21)29(24)22-5-3-4-6-22/h7-10,13-16,18,22H,3-6,11-12,17H2,1-2H3
InChIKeyUBLAQXFOYFTUNO-UHFFFAOYSA-N
XLogP5.32
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(4-cyclopentyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-1-(4-propan-2-ylphenyl)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopentyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-1-(4-propan-2-ylphenyl)butan-2-one?
The IUPAC name of 4-(4-cyclopentyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-1-(4-propan-2-ylphenyl)butan-2-one (CID 161045419) is 4-(4-cyclopentyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-1-(4-propan-2-ylphenyl)butan-2-one.
What is the SMILES notation for 4-(4-cyclopentyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-1-(4-propan-2-ylphenyl)butan-2-one?
The canonical SMILES for 4-(4-cyclopentyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-1-(4-propan-2-ylphenyl)butan-2-one is CC(C)c1ccc(CC(=O)CCc2nnc(-c3ccncc3)n2C2CCCC2)cc1.
What is the InChIKey of 4-(4-cyclopentyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-1-(4-propan-2-ylphenyl)butan-2-one?
The InChIKey is UBLAQXFOYFTUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-18(2)20-9-7-19(8-10-20)17-23(30)11-12-24-27-28-25(21-13-15-26-16-14-21)29(24)22-5-3-4-6-22/h7-10,13-16,18,22H,3-6,11-12,17H2,1-2H3.
What are the key properties of 4-(4-cyclopentyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-1-(4-propan-2-ylphenyl)butan-2-one?
4-(4-cyclopentyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-1-(4-propan-2-ylphenyl)butan-2-one has a molecular weight of 402.54 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopentyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-1-(4-propan-2-ylphenyl)butan-2-one is sourced from PubChem (CID 161045419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).