ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate

C14H18N4O2 — CID 79823195

IUPACethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2nnc3ccncn23)CCCCC1
InChIInChI=1S/C14H18N4O2/c1-2-20-13(19)14(7-4-3-5-8-14)12-17-16-11-6-9-15-10-18(11)12/h6,9-10H,2-5,7-8H2,1H3
InChIKeySYQUMBWAMBEHQH-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.89
Rot. Bonds3

About ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate

ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate (PubChem CID 79823195) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate
PubChem CID79823195
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Nameethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2nnc3ccncn23)CCCCC1
InChIInChI=1S/C14H18N4O2/c1-2-20-13(19)14(7-4-3-5-8-14)12-17-16-11-6-9-15-10-18(11)12/h6,9-10H,2-5,7-8H2,1H3
InChIKeySYQUMBWAMBEHQH-UHFFFAOYSA-N
XLogP1.89
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-([1,2,4]Triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentyl]acetic acid
CID 55126032
1-([1,2,4]Triazolo[4,3-a]pyrimidin-3-ylmethyl)cycloheptane-1-carboxylic acid
CID 62875183
1-([1,2,4]Triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexane-1-carboxylic acid
CID 62875184
2-[1-([1,2,4]Triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexyl]acetic acid
CID 62875350
Ethyl 4-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate
CID 79471287
Ethyl 2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate
CID 79471506
Ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopentane-1-carboxylate
CID 79471539
Ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclobutane-1-carboxylate
CID 79471944
Ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylate
CID 79471957
Ethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate
CID 79472649
Ethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate
CID 79480835
Ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cycloheptane-1-carboxylate
CID 79481033

Frequently Asked Questions

What is the IUPAC name of ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate (CID 79823195) is ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate is CCOC(=O)C1(c2nnc3ccncn23)CCCCC1.
What is the InChIKey of ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate?
The InChIKey is SYQUMBWAMBEHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-2-20-13(19)14(7-4-3-5-8-14)12-17-16-11-6-9-15-10-18(11)12/h6,9-10H,2-5,7-8H2,1H3.
What are the key properties of ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate?
ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 79823195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).