ethyl 2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetate

C13H21N3O2 — CID 121439123

IUPACethyl 2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(n2cnnc2C)CC1
InChIInChI=1S/C13H21N3O2/c1-3-18-13(17)8-11-4-6-12(7-5-11)16-9-14-15-10(16)2/h9,11-12H,3-8H2,1-2H3
InChIKeyXUBGYJBPWIAWMV-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.27
Rot. Bonds4

About ethyl 2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetate

ethyl 2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetate (PubChem CID 121439123) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetate
PubChem CID121439123
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nameethyl 2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(n2cnnc2C)CC1
InChIInChI=1S/C13H21N3O2/c1-3-18-13(17)8-11-4-6-12(7-5-11)16-9-14-15-10(16)2/h9,11-12H,3-8H2,1-2H3
InChIKeyXUBGYJBPWIAWMV-UHFFFAOYSA-N
XLogP2.27
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 7-(3-methyl-1,2,4-triazol-1-yl)heptanoate
CID 54409082
2-[4-(3-Methyl-1,2,4-triazol-4-yl)cyclohexyl]acetic acid
CID 121439133
Methyl 3-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate
CID 145825778
Methyl 3-[4-(3-formyl-5-methyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate
CID 174295393
Methyl 3-[4-(3-formyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate
CID 174296010
2-[4-(2-Methoxyethyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid
CID 55107734
2-[4-(2-Methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid
CID 55107782
2-(4-Cyclopentyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
CID 55107784
2-(4-Propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
CID 55108230
1-[(4-Propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 55108624
2-(4-Cyclopropyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
CID 55108625
2-(4-Ethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
CID 62694298

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetate (CID 121439123) is ethyl 2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetate is CCOC(=O)CC1CCC(n2cnnc2C)CC1.
What is the InChIKey of ethyl 2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetate?
The InChIKey is XUBGYJBPWIAWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-3-18-13(17)8-11-4-6-12(7-5-11)16-9-14-15-10(16)2/h9,11-12H,3-8H2,1-2H3.
What are the key properties of ethyl 2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetate?
ethyl 2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetate has a molecular weight of 251.33 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetate is sourced from PubChem (CID 121439123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).