[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate

C32H46BrN3O2 — CID 20751829

IUPAC[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCc1ccc(-c2n[nH]c(C(Br)C(=O)OC3C(C4(C)CCCCC4)CC(C)CC3C3(C)CCCCC3)n2)cc1
InChIInChI=1S/C32H46BrN3O2/c1-21-11-13-23(14-12-21)28-34-29(36-35-28)26(33)30(37)38-27-24(31(3)15-7-5-8-16-31)19-22(2)20-25(27)32(4)17-9-6-10-18-32/h11-14,22,24-27H,5-10,15-20H2,1-4H3,(H,34,35,36)
InChIKeyBOFLRNUVVXHQIV-UHFFFAOYSA-N
MW584.64 g/mol
LogP8.73
Rot. Bonds6

About [4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate

[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate (PubChem CID 20751829) has the molecular formula C32H46BrN3O2 and a molecular weight of 584.64 g/mol. Its IUPAC name is [4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate.

Molecular Properties

Compound Name[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate
PubChem CID20751829
Molecular FormulaC32H46BrN3O2
Molecular Weight584.64 g/mol
Exact Mass583.28
IUPAC Name[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCc1ccc(-c2n[nH]c(C(Br)C(=O)OC3C(C4(C)CCCCC4)CC(C)CC3C3(C)CCCCC3)n2)cc1
InChIInChI=1S/C32H46BrN3O2/c1-21-11-13-23(14-12-21)28-34-29(36-35-28)26(33)30(37)38-27-24(31(3)15-7-5-8-16-31)19-22(2)20-25(27)32(4)17-9-6-10-18-32/h11-14,22,24-27H,5-10,15-20H2,1-4H3,(H,34,35,36)
InChIKeyBOFLRNUVVXHQIV-UHFFFAOYSA-N
XLogP8.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.64
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-O-methyl 4-O-[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-isocyano-3-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanedioate
CID 20751847
(2,6-dimethylcyclohexyl) 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate
CID 160968469
(2,4,6-trimethylcyclohexyl) 2-iodo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate
CID 18739482
(2,4,6-trimethylcyclohexyl) 2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]propanoate
CID 20719440
1-O-(2,6-ditert-butyl-4-methylcyclohexyl) 4-O-methyl 2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-3-cyanobutanedioate
CID 101149312
morpholine-4-carbonyl chloride;(2,4,6-trimethylcyclohexyl) 4,4-dihydroxy-3-isocyano-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate;(2,4,6-trimethylcyclohexyl) 3-isocyano-4-methylperoxy-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate
CID 91502771
5-[4-ethylperoxy-3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole
CID 18739564
3-(4-methylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 91611276
4-[5-[(R)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 136902674
1-O-methyl 4-O-(2,4,6-trimethylcyclohexyl) 2-cyano-3-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]butanedioate
CID 20751841
(S)-(4-methylphenyl)-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287870
1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 62952057

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate?
The IUPAC name of [4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate (CID 20751829) is [4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate.
What is the SMILES notation for [4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate?
The canonical SMILES for [4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate is Cc1ccc(-c2n[nH]c(C(Br)C(=O)OC3C(C4(C)CCCCC4)CC(C)CC3C3(C)CCCCC3)n2)cc1.
What is the InChIKey of [4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate?
The InChIKey is BOFLRNUVVXHQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46BrN3O2/c1-21-11-13-23(14-12-21)28-34-29(36-35-28)26(33)30(37)38-27-24(31(3)15-7-5-8-16-31)19-22(2)20-25(27)32(4)17-9-6-10-18-32/h11-14,22,24-27H,5-10,15-20H2,1-4H3,(H,34,35,36).
What are the key properties of [4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate?
[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate has a molecular weight of 584.64 g/mol, XLogP of 8.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate is sourced from PubChem (CID 20751829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).