1-(2-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one

C15H18ClN3O — CID 3748282

IUPAC1-(2-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
SMILESCC(C)(C)C(=O)C(Cc1ccccc1Cl)n1cncn1
InChIInChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-6-4-5-7-12(11)16/h4-7,9-10,13H,8H2,1-3H3
InChIKeyISOQFKNACONZRF-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.33
Rot. Bonds4

About 1-(2-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one

1-(2-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one (PubChem CID 3748282) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
PubChem CID3748282
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name1-(2-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
SMILESCC(C)(C)C(=O)C(Cc1ccccc1Cl)n1cncn1
InChIInChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-6-4-5-7-12(11)16/h4-7,9-10,13H,8H2,1-3H3
InChIKeyISOQFKNACONZRF-UHFFFAOYSA-N
XLogP3.33
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
The IUPAC name of 1-(2-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one (CID 3748282) is 1-(2-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one.
What is the SMILES notation for 1-(2-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
The canonical SMILES for 1-(2-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one is CC(C)(C)C(=O)C(Cc1ccccc1Cl)n1cncn1.
What is the InChIKey of 1-(2-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
The InChIKey is ISOQFKNACONZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-6-4-5-7-12(11)16/h4-7,9-10,13H,8H2,1-3H3.
What are the key properties of 1-(2-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
1-(2-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one has a molecular weight of 291.78 g/mol, XLogP of 3.33, 4 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-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one is sourced from PubChem (CID 3748282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).