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

C20H26ClN3O — CID 147308247

IUPAC1-(2-chlorophenyl)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]butan-2-one
SMILESCC(C)CCc1nnc(CCC(=O)Cc2ccccc2Cl)n1C1CC1
InChIInChI=1S/C20H26ClN3O/c1-14(2)7-11-19-22-23-20(24(19)16-8-9-16)12-10-17(25)13-15-5-3-4-6-18(15)21/h3-6,14,16H,7-13H2,1-2H3
InChIKeyCXKZMBUTNNMNCN-UHFFFAOYSA-N
MW359.90 g/mol
LogP4.60
Rot. Bonds9

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

1-(2-chlorophenyl)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]butan-2-one (PubChem CID 147308247) has the molecular formula C20H26ClN3O and a molecular weight of 359.90 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]butan-2-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]butan-2-one
PubChem CID147308247
Molecular FormulaC20H26ClN3O
Molecular Weight359.90 g/mol
Exact Mass359.18
IUPAC Name1-(2-chlorophenyl)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]butan-2-one
SMILESCC(C)CCc1nnc(CCC(=O)Cc2ccccc2Cl)n1C1CC1
InChIInChI=1S/C20H26ClN3O/c1-14(2)7-11-19-22-23-20(24(19)16-8-9-16)12-10-17(25)13-15-5-3-4-6-18(15)21/h3-6,14,16H,7-13H2,1-2H3
InChIKeyCXKZMBUTNNMNCN-UHFFFAOYSA-N
XLogP4.60
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.90
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-1-yl)butan-2-one
CID 159050202
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-phenylpropanamide
CID 90130787
1-(3-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[1-(2-methylpropanoyl)azetidin-3-yl]-1,2,4-triazol-3-yl]butan-2-one
CID 161366895
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(2-methylphenyl)propanamide
CID 90130853
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(2,6-dimethylphenyl)propanamide
CID 74222100
1-(2-chlorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one
CID 114529460
(2S)-N-[(2-chlorophenyl)methyl]-2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 97064370
2-[[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300697
4-[4-cyclopropyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one
CID 121340447
2-[[5-[(2-chlorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392102
4-[4-cyclopropyl-5-(3,3-dimethylbutyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one
CID 153101298
N-(5-cyano-2-methylphenyl)-3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanamide
CID 121345479

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]butan-2-one?
The IUPAC name of 1-(2-chlorophenyl)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]butan-2-one (CID 147308247) is 1-(2-chlorophenyl)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]butan-2-one.
What is the SMILES notation for 1-(2-chlorophenyl)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]butan-2-one?
The canonical SMILES for 1-(2-chlorophenyl)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]butan-2-one is CC(C)CCc1nnc(CCC(=O)Cc2ccccc2Cl)n1C1CC1.
What is the InChIKey of 1-(2-chlorophenyl)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]butan-2-one?
The InChIKey is CXKZMBUTNNMNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O/c1-14(2)7-11-19-22-23-20(24(19)16-8-9-16)12-10-17(25)13-15-5-3-4-6-18(15)21/h3-6,14,16H,7-13H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]butan-2-one?
1-(2-chlorophenyl)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]butan-2-one has a molecular weight of 359.90 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]butan-2-one is sourced from PubChem (CID 147308247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).