(2,4,6-trimethylcyclohexyl) 2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]propanoate

C21H29N3O2 — CID 20719440

IUPAC(2,4,6-trimethylcyclohexyl) 2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]propanoate
SMILESCc1ccc(-c2n[nH]c(C(C)C(=O)OC3C(C)CC(C)CC3C)n2)cc1
InChIInChI=1S/C21H29N3O2/c1-12-6-8-17(9-7-12)20-22-19(23-24-20)16(5)21(25)26-18-14(3)10-13(2)11-15(18)4/h6-9,13-16,18H,10-11H2,1-5H3,(H,22,23,24)
InChIKeyQOPXMAGZCSBLEF-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.50
Rot. Bonds4

About (2,4,6-trimethylcyclohexyl) 2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]propanoate

(2,4,6-trimethylcyclohexyl) 2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]propanoate (PubChem CID 20719440) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]propanoate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]propanoate
PubChem CID20719440
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]propanoate
SMILESCc1ccc(-c2n[nH]c(C(C)C(=O)OC3C(C)CC(C)CC3C)n2)cc1
InChIInChI=1S/C21H29N3O2/c1-12-6-8-17(9-7-12)20-22-19(23-24-20)16(5)21(25)26-18-14(3)10-13(2)11-15(18)4/h6-9,13-16,18H,10-11H2,1-5H3,(H,22,23,24)
InChIKeyQOPXMAGZCSBLEF-UHFFFAOYSA-N
XLogP4.50
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4,6-trimethylcyclohexyl) 2-iodo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate
CID 18739482
(2,6-dimethylcyclohexyl) 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate
CID 160968469
[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate
CID 20751829
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
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
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
2-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid
CID 56688220
5-[4-ethylperoxy-3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole
CID 18739564
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
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
2-methyl-3-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid
CID 103501128

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]propanoate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]propanoate (CID 20719440) is (2,4,6-trimethylcyclohexyl) 2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]propanoate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]propanoate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]propanoate is Cc1ccc(-c2n[nH]c(C(C)C(=O)OC3C(C)CC(C)CC3C)n2)cc1.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]propanoate?
The InChIKey is QOPXMAGZCSBLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-12-6-8-17(9-7-12)20-22-19(23-24-20)16(5)21(25)26-18-14(3)10-13(2)11-15(18)4/h6-9,13-16,18H,10-11H2,1-5H3,(H,22,23,24).
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]propanoate?
(2,4,6-trimethylcyclohexyl) 2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]propanoate has a molecular weight of 355.48 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]propanoate is sourced from PubChem (CID 20719440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).