2-[4-chloro-2-[(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoyl]cyclohexane-1,3-dione

C18H18ClN3O4 — CID 22272288

IUPAC2-[4-chloro-2-[(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoyl]cyclohexane-1,3-dione
SMILESCc1nn(Cc2cc(Cl)ccc2C(=O)C2C(=O)CCCC2=O)c(=O)n1C
InChIInChI=1S/C18H18ClN3O4/c1-10-20-22(18(26)21(10)2)9-11-8-12(19)6-7-13(11)17(25)16-14(23)4-3-5-15(16)24/h6-8,16H,3-5,9H2,1-2H3
InChIKeyFXLXADRANSDWTA-UHFFFAOYSA-N
MW375.81 g/mol
LogP1.71
Rot. Bonds4

About 2-[4-chloro-2-[(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoyl]cyclohexane-1,3-dione

2-[4-chloro-2-[(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoyl]cyclohexane-1,3-dione (PubChem CID 22272288) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is 2-[4-chloro-2-[(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[4-chloro-2-[(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoyl]cyclohexane-1,3-dione
PubChem CID22272288
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name2-[4-chloro-2-[(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoyl]cyclohexane-1,3-dione
SMILESCc1nn(Cc2cc(Cl)ccc2C(=O)C2C(=O)CCCC2=O)c(=O)n1C
InChIInChI=1S/C18H18ClN3O4/c1-10-20-22(18(26)21(10)2)9-11-8-12(19)6-7-13(11)17(25)16-14(23)4-3-5-15(16)24/h6-8,16H,3-5,9H2,1-2H3
InChIKeyFXLXADRANSDWTA-UHFFFAOYSA-N
XLogP1.71
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[4-chloro-2-[(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoyl]cyclohexane-1,3-dione with MolForge

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Related Compounds

2-[[5-chloro-2-(6-oxo-2-phenylsulfanylcyclohexene-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 23403338
2-[(4-chlorophenyl)methyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 134087386
4-(2,4-dichlorobenzoyl)thiane-3,5-dione
CID 14072889
2-[(2,4-dichlorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 30864571
2-[(2-amino-5-chlorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 79583294
2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 69337059
2-(2-bromo-4-methyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione
CID 91362234
2-[(4-chloro-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 114859585
2-(1,3-dimethylpyrazole-4-carbonyl)cyclopentan-1-one
CID 102801749
2-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)-6-methyl-3-oxopyridazine-4-carbonyl]cyclohexane-1,3-dione
CID 167513744
2-[(2-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62935944
2-(2-chloro-3-methylsulfonylbenzoyl)cyclohexane-1,3-dione
CID 54455763

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[4-chloro-2-[(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoyl]cyclohexane-1,3-dione (CID 22272288) is 2-[4-chloro-2-[(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[4-chloro-2-[(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[4-chloro-2-[(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoyl]cyclohexane-1,3-dione is Cc1nn(Cc2cc(Cl)ccc2C(=O)C2C(=O)CCCC2=O)c(=O)n1C.
What is the InChIKey of 2-[4-chloro-2-[(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoyl]cyclohexane-1,3-dione?
The InChIKey is FXLXADRANSDWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-10-20-22(18(26)21(10)2)9-11-8-12(19)6-7-13(11)17(25)16-14(23)4-3-5-15(16)24/h6-8,16H,3-5,9H2,1-2H3.
What are the key properties of 2-[4-chloro-2-[(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoyl]cyclohexane-1,3-dione?
2-[4-chloro-2-[(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoyl]cyclohexane-1,3-dione has a molecular weight of 375.81 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoyl]cyclohexane-1,3-dione is sourced from PubChem (CID 22272288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).