7-[2-hydroxyethyl(pentan-3-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C13H21N5O2 — CID 66282406

IUPAC7-[2-hydroxyethyl(pentan-3-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCC(CC)N(CCO)c1cc2n[nH]c(=O)n2c(C)n1
InChIInChI=1S/C13H21N5O2/c1-4-10(5-2)17(6-7-19)11-8-12-15-16-13(20)18(12)9(3)14-11/h8,10,19H,4-7H2,1-3H3,(H,16,20)
InChIKeyZWNAZBBGEVGTSP-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.71
Rot. Bonds6

About 7-[2-hydroxyethyl(pentan-3-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[2-hydroxyethyl(pentan-3-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66282406) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 7-[2-hydroxyethyl(pentan-3-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[2-hydroxyethyl(pentan-3-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66282406
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name7-[2-hydroxyethyl(pentan-3-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCC(CC)N(CCO)c1cc2n[nH]c(=O)n2c(C)n1
InChIInChI=1S/C13H21N5O2/c1-4-10(5-2)17(6-7-19)11-8-12-15-16-13(20)18(12)9(3)14-11/h8,10,19H,4-7H2,1-3H3,(H,16,20)
InChIKeyZWNAZBBGEVGTSP-UHFFFAOYSA-N
XLogP0.71
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxyethyl(pentan-3-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[2-hydroxyethyl(pentan-3-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66282406) is 7-[2-hydroxyethyl(pentan-3-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[2-hydroxyethyl(pentan-3-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[2-hydroxyethyl(pentan-3-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CCC(CC)N(CCO)c1cc2n[nH]c(=O)n2c(C)n1.
What is the InChIKey of 7-[2-hydroxyethyl(pentan-3-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is ZWNAZBBGEVGTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-4-10(5-2)17(6-7-19)11-8-12-15-16-13(20)18(12)9(3)14-11/h8,10,19H,4-7H2,1-3H3,(H,16,20).
What are the key properties of 7-[2-hydroxyethyl(pentan-3-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[2-hydroxyethyl(pentan-3-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 279.34 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxyethyl(pentan-3-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66282406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).