ethyl 4-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate

C13H18N4O2 — CID 79471287

IUPACethyl 4-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate
SMILESCCOC(=O)C(CC(C)C)c1nnc2ncccn12
InChIInChI=1S/C13H18N4O2/c1-4-19-12(18)10(8-9(2)3)11-15-16-13-14-6-5-7-17(11)13/h5-7,9-10H,4,8H2,1-3H3
InChIKeyKHVPBVAUDGQDNB-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.82
Rot. Bonds5

About ethyl 4-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate

ethyl 4-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate (PubChem CID 79471287) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl 4-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate
PubChem CID79471287
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Nameethyl 4-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate
SMILESCCOC(=O)C(CC(C)C)c1nnc2ncccn12
InChIInChI=1S/C13H18N4O2/c1-4-19-12(18)10(8-9(2)3)11-15-16-13-14-6-5-7-17(11)13/h5-7,9-10H,4,8H2,1-3H3
InChIKeyKHVPBVAUDGQDNB-UHFFFAOYSA-N
XLogP1.82
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate?
The IUPAC name of ethyl 4-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate (CID 79471287) is ethyl 4-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate.
What is the SMILES notation for ethyl 4-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate?
The canonical SMILES for ethyl 4-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate is CCOC(=O)C(CC(C)C)c1nnc2ncccn12.
What is the InChIKey of ethyl 4-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate?
The InChIKey is KHVPBVAUDGQDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-4-19-12(18)10(8-9(2)3)11-15-16-13-14-6-5-7-17(11)13/h5-7,9-10H,4,8H2,1-3H3.
What are the key properties of ethyl 4-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate?
ethyl 4-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate has a molecular weight of 262.31 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate is sourced from PubChem (CID 79471287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).