ethyl 2-[3-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]cyclohexyl]acetate

C20H28N4O3 — CID 166105547

IUPACethyl 2-[3-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCCC(c2ccc(-c3nnn(C)c3CO)nc2C)C1
InChIInChI=1S/C20H28N4O3/c1-4-27-19(26)11-14-6-5-7-15(10-14)16-8-9-17(21-13(16)2)20-18(12-25)24(3)23-22-20/h8-9,14-15,25H,4-7,10-12H2,1-3H3
InChIKeyZGMOIHXCZFRXEY-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.90
Rot. Bonds6

About ethyl 2-[3-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]cyclohexyl]acetate

ethyl 2-[3-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]cyclohexyl]acetate (PubChem CID 166105547) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is ethyl 2-[3-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]cyclohexyl]acetate
PubChem CID166105547
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Nameethyl 2-[3-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCCC(c2ccc(-c3nnn(C)c3CO)nc2C)C1
InChIInChI=1S/C20H28N4O3/c1-4-27-19(26)11-14-6-5-7-15(10-14)16-8-9-17(21-13(16)2)20-18(12-25)24(3)23-22-20/h8-9,14-15,25H,4-7,10-12H2,1-3H3
InChIKeyZGMOIHXCZFRXEY-UHFFFAOYSA-N
XLogP2.90
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]cyclohexyl]acetate with MolForge

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Related Compounds

2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid
CID 166105609
ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 169096113
methyl 2-[(2S,6S)-6-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxan-2-yl]acetate
CID 175791954
methyl 2-[(2R,6R)-6-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxan-2-yl]acetate
CID 176826623
2-[5-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxan-3-yl]acetic acid
CID 166105673
methyl 2-[5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxan-3-yl]acetate
CID 166105611
ethyl 2-[(3R)-1-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
CID 162729968
[3-methyl-5-[6-methyl-5-[(1S,3S)-3-methylcyclohexyl]oxy-2-pyridinyl]triazol-4-yl]methanol
CID 167554634
ethyl 2-[4-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]morpholin-2-yl]acetate
CID 162730000
ethyl 2-[1-[6-[5-[(4-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
CID 175461648
propan-2-yl 2-[(1S,3S)-3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclopentyl]acetate
CID 156900170
ethyl 2-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]acetate
CID 175461711

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[3-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]cyclohexyl]acetate (CID 166105547) is ethyl 2-[3-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[3-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[3-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]cyclohexyl]acetate is CCOC(=O)CC1CCCC(c2ccc(-c3nnn(C)c3CO)nc2C)C1.
What is the InChIKey of ethyl 2-[3-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]cyclohexyl]acetate?
The InChIKey is ZGMOIHXCZFRXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-4-27-19(26)11-14-6-5-7-15(10-14)16-8-9-17(21-13(16)2)20-18(12-25)24(3)23-22-20/h8-9,14-15,25H,4-7,10-12H2,1-3H3.
What are the key properties of ethyl 2-[3-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]cyclohexyl]acetate?
ethyl 2-[3-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]cyclohexyl]acetate has a molecular weight of 372.47 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]cyclohexyl]acetate is sourced from PubChem (CID 166105547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).