ethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate

C15H20N4O2 — CID 79480835

IUPACethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2nnc3cc(C)ncn23)CCCCC1
InChIInChI=1S/C15H20N4O2/c1-3-21-14(20)15(7-5-4-6-8-15)13-18-17-12-9-11(2)16-10-19(12)13/h9-10H,3-8H2,1-2H3
InChIKeyNVDBDLNCSVEFLH-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.20
Rot. Bonds3

About ethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate

ethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate (PubChem CID 79480835) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate
PubChem CID79480835
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Nameethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2nnc3cc(C)ncn23)CCCCC1
InChIInChI=1S/C15H20N4O2/c1-3-21-14(20)15(7-5-4-6-8-15)13-18-17-12-9-11(2)16-10-19(12)13/h9-10H,3-8H2,1-2H3
InChIKeyNVDBDLNCSVEFLH-UHFFFAOYSA-N
XLogP2.20
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate (CID 79480835) is ethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate is CCOC(=O)C1(c2nnc3cc(C)ncn23)CCCCC1.
What is the InChIKey of ethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate?
The InChIKey is NVDBDLNCSVEFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-3-21-14(20)15(7-5-4-6-8-15)13-18-17-12-9-11(2)16-10-19(12)13/h9-10H,3-8H2,1-2H3.
What are the key properties of ethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate?
ethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 79480835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).