1-(4-chloro-2-methylphenyl)-4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)pentan-3-one

C16H20ClN3O — CID 173434642

IUPAC1-(4-chloro-2-methylphenyl)-4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)pentan-3-one
SMILESCc1cc(Cl)ccc1C(CC(=O)C(C)(C)C)c1ncn[nH]1
InChIInChI=1S/C16H20ClN3O/c1-10-7-11(17)5-6-12(10)13(15-18-9-19-20-15)8-14(21)16(2,3)4/h5-7,9,13H,8H2,1-4H3,(H,18,19,20)
InChIKeyKWKKRNUPFFRCGA-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.90
Rot. Bonds4

About 1-(4-chloro-2-methylphenyl)-4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)pentan-3-one

1-(4-chloro-2-methylphenyl)-4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)pentan-3-one (PubChem CID 173434642) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)pentan-3-one.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)pentan-3-one
PubChem CID173434642
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name1-(4-chloro-2-methylphenyl)-4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)pentan-3-one
SMILESCc1cc(Cl)ccc1C(CC(=O)C(C)(C)C)c1ncn[nH]1
InChIInChI=1S/C16H20ClN3O/c1-10-7-11(17)5-6-12(10)13(15-18-9-19-20-15)8-14(21)16(2,3)4/h5-7,9,13H,8H2,1-4H3,(H,18,19,20)
InChIKeyKWKKRNUPFFRCGA-UHFFFAOYSA-N
XLogP3.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-chloro-2-methylphenyl)-4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)pentan-3-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 1-(4-chloro-2-methylphenyl)-4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)pentan-3-one?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)pentan-3-one (CID 173434642) is 1-(4-chloro-2-methylphenyl)-4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)pentan-3-one.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)pentan-3-one?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)pentan-3-one is Cc1cc(Cl)ccc1C(CC(=O)C(C)(C)C)c1ncn[nH]1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)pentan-3-one?
The InChIKey is KWKKRNUPFFRCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-10-7-11(17)5-6-12(10)13(15-18-9-19-20-15)8-14(21)16(2,3)4/h5-7,9,13H,8H2,1-4H3,(H,18,19,20).
What are the key properties of 1-(4-chloro-2-methylphenyl)-4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)pentan-3-one?
1-(4-chloro-2-methylphenyl)-4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)pentan-3-one has a molecular weight of 305.81 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)pentan-3-one is sourced from PubChem (CID 173434642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).