(2,6-dimethylcyclohexyl) 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate

C38H48Br2N6O4 — CID 160968469

IUPAC(2,6-dimethylcyclohexyl) 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCc1ccc(-c2n[nH]c(C(Br)C(=O)OC3C(C)CCCC3C)n2)cc1.Cc1ccc(-c2n[nH]c(C(Br)C(=O)OC3C(C)CCCC3C)n2)cc1
InChIInChI=1S/2C19H24BrN3O2/c2*1-11-7-9-14(10-8-11)17-21-18(23-22-17)15(20)19(24)25-16-12(2)5-4-6-13(16)3/h2*7-10,12-13,15-16H,4-6H2,1-3H3,(H,21,22,23)
InChIKeySXXZRUTYCHRGOR-UHFFFAOYSA-N
MW812.65 g/mol
LogP9.17
Rot. Bonds8

About (2,6-dimethylcyclohexyl) 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate

(2,6-dimethylcyclohexyl) 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate (PubChem CID 160968469) has the molecular formula C38H48Br2N6O4 and a molecular weight of 812.65 g/mol. Its IUPAC name is (2,6-dimethylcyclohexyl) 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate.

Molecular Properties

Compound Name(2,6-dimethylcyclohexyl) 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate
PubChem CID160968469
Molecular FormulaC38H48Br2N6O4
Molecular Weight812.65 g/mol
Exact Mass810.21
IUPAC Name(2,6-dimethylcyclohexyl) 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCc1ccc(-c2n[nH]c(C(Br)C(=O)OC3C(C)CCCC3C)n2)cc1.Cc1ccc(-c2n[nH]c(C(Br)C(=O)OC3C(C)CCCC3C)n2)cc1
InChIInChI=1S/2C19H24BrN3O2/c2*1-11-7-9-14(10-8-11)17-21-18(23-22-17)15(20)19(24)25-16-12(2)5-4-6-13(16)3/h2*7-10,12-13,15-16H,4-6H2,1-3H3,(H,21,22,23)
InChIKeySXXZRUTYCHRGOR-UHFFFAOYSA-N
XLogP9.17
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.65
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylcyclohexyl) 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate?
The IUPAC name of (2,6-dimethylcyclohexyl) 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate (CID 160968469) is (2,6-dimethylcyclohexyl) 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate.
What is the SMILES notation for (2,6-dimethylcyclohexyl) 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate?
The canonical SMILES for (2,6-dimethylcyclohexyl) 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate is Cc1ccc(-c2n[nH]c(C(Br)C(=O)OC3C(C)CCCC3C)n2)cc1.Cc1ccc(-c2n[nH]c(C(Br)C(=O)OC3C(C)CCCC3C)n2)cc1.
What is the InChIKey of (2,6-dimethylcyclohexyl) 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate?
The InChIKey is SXXZRUTYCHRGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H24BrN3O2/c2*1-11-7-9-14(10-8-11)17-21-18(23-22-17)15(20)19(24)25-16-12(2)5-4-6-13(16)3/h2*7-10,12-13,15-16H,4-6H2,1-3H3,(H,21,22,23).
What are the key properties of (2,6-dimethylcyclohexyl) 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate?
(2,6-dimethylcyclohexyl) 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate has a molecular weight of 812.65 g/mol, XLogP of 9.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylcyclohexyl) 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate is sourced from PubChem (CID 160968469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).