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

C17H19ClN6O — CID 13034853

IUPAC1-(4-chlorophenyl)-4,4-dimethyl-1,2-bis(1,2,4-triazol-1-yl)pentan-3-one
SMILESCC(C)(C)C(=O)C(C(c1ccc(Cl)cc1)n1cncn1)n1cncn1
InChIInChI=1S/C17H19ClN6O/c1-17(2,3)16(25)15(24-11-20-9-22-24)14(23-10-19-8-21-23)12-4-6-13(18)7-5-12/h4-11,14-15H,1-3H3
InChIKeyFGVJFILIEAWEJI-UHFFFAOYSA-N
MW358.83 g/mol
LogP2.97
Rot. Bonds5

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

1-(4-chlorophenyl)-4,4-dimethyl-1,2-bis(1,2,4-triazol-1-yl)pentan-3-one (PubChem CID 13034853) has the molecular formula C17H19ClN6O and a molecular weight of 358.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4,4-dimethyl-1,2-bis(1,2,4-triazol-1-yl)pentan-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4,4-dimethyl-1,2-bis(1,2,4-triazol-1-yl)pentan-3-one
PubChem CID13034853
Molecular FormulaC17H19ClN6O
Molecular Weight358.83 g/mol
Exact Mass358.13
IUPAC Name1-(4-chlorophenyl)-4,4-dimethyl-1,2-bis(1,2,4-triazol-1-yl)pentan-3-one
SMILESCC(C)(C)C(=O)C(C(c1ccc(Cl)cc1)n1cncn1)n1cncn1
InChIInChI=1S/C17H19ClN6O/c1-17(2,3)16(25)15(24-11-20-9-22-24)14(23-10-19-8-21-23)12-4-6-13(18)7-5-12/h4-11,14-15H,1-3H3
InChIKeyFGVJFILIEAWEJI-UHFFFAOYSA-N
XLogP2.97
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-chlorophenyl)-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 159150724
(2S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
CID 12925563
1-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
CID 4210279
(2R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
CID 12774211
5-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-4-methyl-4-(1,2,4-triazol-1-yl)hexan-2-one;1-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
CID 70489851
2-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]-2-methylpentanoic acid
CID 20538615
N-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]acetamide
CID 22603030
1-(4-chlorophenyl)-1-imidazol-1-yl-3,3-dimethylbutan-2-one
CID 57000012
1-[2-[1-(4-chlorophenyl)ethyl]-3,3-dimethylbut-1-enyl]-1,2,4-triazole
CID 67727006
(3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;(3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 6436297
(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34947799
(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;copper
CID 67683151

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4,4-dimethyl-1,2-bis(1,2,4-triazol-1-yl)pentan-3-one?
The IUPAC name of 1-(4-chlorophenyl)-4,4-dimethyl-1,2-bis(1,2,4-triazol-1-yl)pentan-3-one (CID 13034853) is 1-(4-chlorophenyl)-4,4-dimethyl-1,2-bis(1,2,4-triazol-1-yl)pentan-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4,4-dimethyl-1,2-bis(1,2,4-triazol-1-yl)pentan-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-4,4-dimethyl-1,2-bis(1,2,4-triazol-1-yl)pentan-3-one is CC(C)(C)C(=O)C(C(c1ccc(Cl)cc1)n1cncn1)n1cncn1.
What is the InChIKey of 1-(4-chlorophenyl)-4,4-dimethyl-1,2-bis(1,2,4-triazol-1-yl)pentan-3-one?
The InChIKey is FGVJFILIEAWEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O/c1-17(2,3)16(25)15(24-11-20-9-22-24)14(23-10-19-8-21-23)12-4-6-13(18)7-5-12/h4-11,14-15H,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-4,4-dimethyl-1,2-bis(1,2,4-triazol-1-yl)pentan-3-one?
1-(4-chlorophenyl)-4,4-dimethyl-1,2-bis(1,2,4-triazol-1-yl)pentan-3-one has a molecular weight of 358.83 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4,4-dimethyl-1,2-bis(1,2,4-triazol-1-yl)pentan-3-one is sourced from PubChem (CID 13034853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).