methyl 2-cyclopentyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)acetate

C14H18N4O2 — CID 115926530

IUPACmethyl 2-cyclopentyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)acetate
SMILESCOC(=O)C(c1nnc2cc(C)ncn12)C1CCCC1
InChIInChI=1S/C14H18N4O2/c1-9-7-11-16-17-13(18(11)8-15-9)12(14(19)20-2)10-5-3-4-6-10/h7-8,10,12H,3-6H2,1-2H3
InChIKeyIRCVJGJSIUNXIL-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.88
Rot. Bonds3

About methyl 2-cyclopentyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)acetate

methyl 2-cyclopentyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)acetate (PubChem CID 115926530) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 2-cyclopentyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-cyclopentyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)acetate
PubChem CID115926530
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Namemethyl 2-cyclopentyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)acetate
SMILESCOC(=O)C(c1nnc2cc(C)ncn12)C1CCCC1
InChIInChI=1S/C14H18N4O2/c1-9-7-11-16-17-13(18(11)8-15-9)12(14(19)20-2)10-5-3-4-6-10/h7-8,10,12H,3-6H2,1-2H3
InChIKeyIRCVJGJSIUNXIL-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopentyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)acetate?
The IUPAC name of methyl 2-cyclopentyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)acetate (CID 115926530) is methyl 2-cyclopentyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)acetate.
What is the SMILES notation for methyl 2-cyclopentyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)acetate?
The canonical SMILES for methyl 2-cyclopentyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)acetate is COC(=O)C(c1nnc2cc(C)ncn12)C1CCCC1.
What is the InChIKey of methyl 2-cyclopentyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)acetate?
The InChIKey is IRCVJGJSIUNXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-9-7-11-16-17-13(18(11)8-15-9)12(14(19)20-2)10-5-3-4-6-10/h7-8,10,12H,3-6H2,1-2H3.
What are the key properties of methyl 2-cyclopentyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)acetate?
methyl 2-cyclopentyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)acetate has a molecular weight of 274.32 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopentyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)acetate is sourced from PubChem (CID 115926530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).