4-[4-cyclopropyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one

C26H31N3O — CID 121340447

IUPAC4-[4-cyclopropyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one
SMILESCc1ccc(CC(=O)CCc2nnc(-c3ccc(C(C)C)cc3)n2C2CC2)c(C)c1
InChIInChI=1S/C26H31N3O/c1-17(2)20-7-9-21(10-8-20)26-28-27-25(29(26)23-11-12-23)14-13-24(30)16-22-6-5-18(3)15-19(22)4/h5-10,15,17,23H,11-14,16H2,1-4H3
InChIKeyYFTTUTZUROVSBP-UHFFFAOYSA-N
MW401.55 g/mol
LogP5.76
Rot. Bonds8

About 4-[4-cyclopropyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one

4-[4-cyclopropyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one (PubChem CID 121340447) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one.

Molecular Properties

Compound Name4-[4-cyclopropyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one
PubChem CID121340447
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name4-[4-cyclopropyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one
SMILESCc1ccc(CC(=O)CCc2nnc(-c3ccc(C(C)C)cc3)n2C2CC2)c(C)c1
InChIInChI=1S/C26H31N3O/c1-17(2)20-7-9-21(10-8-20)26-28-27-25(29(26)23-11-12-23)14-13-24(30)16-22-6-5-18(3)15-19(22)4/h5-10,15,17,23H,11-14,16H2,1-4H3
InChIKeyYFTTUTZUROVSBP-UHFFFAOYSA-N
XLogP5.76
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-cyclopropyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one with MolForge

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Related Compounds

4-[4-cyclopropyl-5-(3,3-dimethylbutyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one
CID 153101298
4-(4-cyclopentyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-1-(4-propan-2-ylphenyl)butan-2-one
CID 161045419
4-[5-(2-cyclohexylethyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one
CID 158801167
1-(2-chlorophenyl)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]butan-2-one
CID 147308247
N-[3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylphenyl)-5-oxohexyl]acetamide
CID 157057404
(4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6-hydroxy-6-methylheptan-2-one
CID 158253689
(4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)hept-6-en-2-one
CID 160590161
1-(2,4-dimethylphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one
CID 90366870
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(4-methylphenyl)propanamide
CID 74222099
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]propanamide
CID 121346061
4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-hydroxyhexan-2-one
CID 153186807
(4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6,6,6-trifluorohexan-2-one
CID 149244199

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one?
The IUPAC name of 4-[4-cyclopropyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one (CID 121340447) is 4-[4-cyclopropyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one.
What is the SMILES notation for 4-[4-cyclopropyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one?
The canonical SMILES for 4-[4-cyclopropyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one is Cc1ccc(CC(=O)CCc2nnc(-c3ccc(C(C)C)cc3)n2C2CC2)c(C)c1.
What is the InChIKey of 4-[4-cyclopropyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one?
The InChIKey is YFTTUTZUROVSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O/c1-17(2)20-7-9-21(10-8-20)26-28-27-25(29(26)23-11-12-23)14-13-24(30)16-22-6-5-18(3)15-19(22)4/h5-10,15,17,23H,11-14,16H2,1-4H3.
What are the key properties of 4-[4-cyclopropyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one?
4-[4-cyclopropyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one has a molecular weight of 401.55 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyclopropyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one is sourced from PubChem (CID 121340447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).