2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one

C17H18ClN3O2 — CID 136932868

IUPAC2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
SMILESCn1nc(-c2ccc(Cl)cc2)nc1C1=C(O)C(C)(C)CCC1=O
InChIInChI=1S/C17H18ClN3O2/c1-17(2)9-8-12(22)13(14(17)23)16-19-15(20-21(16)3)10-4-6-11(18)7-5-10/h4-7,23H,8-9H2,1-3H3
InChIKeyARPUESFGXBOOBB-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.79
Rot. Bonds2

About 2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one

2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 136932868) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
PubChem CID136932868
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
SMILESCn1nc(-c2ccc(Cl)cc2)nc1C1=C(O)C(C)(C)CCC1=O
InChIInChI=1S/C17H18ClN3O2/c1-17(2)9-8-12(22)13(14(17)23)16-19-15(20-21(16)3)10-4-6-11(18)7-5-10/h4-7,23H,8-9H2,1-3H3
InChIKeyARPUESFGXBOOBB-UHFFFAOYSA-N
XLogP3.79
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one (CID 136932868) is 2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one is Cn1nc(-c2ccc(Cl)cc2)nc1C1=C(O)C(C)(C)CCC1=O.
What is the InChIKey of 2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is ARPUESFGXBOOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-17(2)9-8-12(22)13(14(17)23)16-19-15(20-21(16)3)10-4-6-11(18)7-5-10/h4-7,23H,8-9H2,1-3H3.
What are the key properties of 2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one?
2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 331.80 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 136932868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).