ethyl 1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperidine-4-carboxylate

C13H18N6O2 — CID 7424088

IUPACethyl 1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc3c2nnn3C)CC1
InChIInChI=1S/C13H18N6O2/c1-3-21-13(20)9-4-6-19(7-5-9)12-10-11(14-8-15-12)18(2)17-16-10/h8-9H,3-7H2,1-2H3
InChIKeyKISIBAKQBBWIGC-UHFFFAOYSA-N
MW290.33 g/mol
LogP0.54
Rot. Bonds3

About ethyl 1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperidine-4-carboxylate

ethyl 1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperidine-4-carboxylate (PubChem CID 7424088) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is ethyl 1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperidine-4-carboxylate
PubChem CID7424088
Molecular FormulaC13H18N6O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Nameethyl 1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc3c2nnn3C)CC1
InChIInChI=1S/C13H18N6O2/c1-3-21-13(20)9-4-6-19(7-5-9)12-10-11(14-8-15-12)18(2)17-16-10/h8-9H,3-7H2,1-2H3
InChIKeyKISIBAKQBBWIGC-UHFFFAOYSA-N
XLogP0.54
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperidine-4-carboxylate (CID 7424088) is ethyl 1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc3c2nnn3C)CC1.
What is the InChIKey of ethyl 1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperidine-4-carboxylate?
The InChIKey is KISIBAKQBBWIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2/c1-3-21-13(20)9-4-6-19(7-5-9)12-10-11(14-8-15-12)18(2)17-16-10/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperidine-4-carboxylate?
ethyl 1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperidine-4-carboxylate has a molecular weight of 290.33 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperidine-4-carboxylate is sourced from PubChem (CID 7424088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).