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

C23H33N3O — CID 153101298

IUPAC4-[4-cyclopropyl-5-(3,3-dimethylbutyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one
SMILESCc1ccc(CC(=O)CCc2nnc(CCC(C)(C)C)n2C2CC2)c(C)c1
InChIInChI=1S/C23H33N3O/c1-16-6-7-18(17(2)14-16)15-20(27)10-11-21-24-25-22(12-13-23(3,4)5)26(21)19-8-9-19/h6-7,14,19H,8-13,15H2,1-5H3
InChIKeyVRCSGDADHKMJEH-UHFFFAOYSA-N
MW367.54 g/mol
LogP4.95
Rot. Bonds8

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

4-[4-cyclopropyl-5-(3,3-dimethylbutyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one (PubChem CID 153101298) has the molecular formula C23H33N3O and a molecular weight of 367.54 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-(3,3-dimethylbutyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one.

Molecular Properties

Compound Name4-[4-cyclopropyl-5-(3,3-dimethylbutyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one
PubChem CID153101298
Molecular FormulaC23H33N3O
Molecular Weight367.54 g/mol
Exact Mass367.26
IUPAC Name4-[4-cyclopropyl-5-(3,3-dimethylbutyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one
SMILESCc1ccc(CC(=O)CCc2nnc(CCC(C)(C)C)n2C2CC2)c(C)c1
InChIInChI=1S/C23H33N3O/c1-16-6-7-18(17(2)14-16)15-20(27)10-11-21-24-25-22(12-13-23(3,4)5)26(21)19-8-9-19/h6-7,14,19H,8-13,15H2,1-5H3
InChIKeyVRCSGDADHKMJEH-UHFFFAOYSA-N
XLogP4.95
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-cyclopropyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one
CID 121340447
(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
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-[(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone
CID 161129310
N-[3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylphenyl)-5-oxohexyl]acetamide
CID 157057404
1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone
CID 158753015
1-(2-chlorophenyl)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]butan-2-one
CID 147308247
(3R)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121345936
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]propanamide
CID 121346061
1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone
CID 158956125
1-amino-6-(2,4-dimethylphenyl)hexane-2,5-dione
CID 158299376

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-5-(3,3-dimethylbutyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one?
The IUPAC name of 4-[4-cyclopropyl-5-(3,3-dimethylbutyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one (CID 153101298) is 4-[4-cyclopropyl-5-(3,3-dimethylbutyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one.
What is the SMILES notation for 4-[4-cyclopropyl-5-(3,3-dimethylbutyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one?
The canonical SMILES for 4-[4-cyclopropyl-5-(3,3-dimethylbutyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one is Cc1ccc(CC(=O)CCc2nnc(CCC(C)(C)C)n2C2CC2)c(C)c1.
What is the InChIKey of 4-[4-cyclopropyl-5-(3,3-dimethylbutyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one?
The InChIKey is VRCSGDADHKMJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O/c1-16-6-7-18(17(2)14-16)15-20(27)10-11-21-24-25-22(12-13-23(3,4)5)26(21)19-8-9-19/h6-7,14,19H,8-13,15H2,1-5H3.
What are the key properties of 4-[4-cyclopropyl-5-(3,3-dimethylbutyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one?
4-[4-cyclopropyl-5-(3,3-dimethylbutyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one has a molecular weight of 367.54 g/mol, XLogP of 4.95, 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-(3,3-dimethylbutyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one is sourced from PubChem (CID 153101298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).