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

C12H19N5O2 — CID 66282404

IUPAC7-[butyl(2-hydroxyethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCCCN(CCO)c1cc2n[nH]c(=O)n2c(C)n1
InChIInChI=1S/C12H19N5O2/c1-3-4-5-16(6-7-18)10-8-11-14-15-12(19)17(11)9(2)13-10/h8,18H,3-7H2,1-2H3,(H,15,19)
InChIKeyGICRDUDXIMZYSL-UHFFFAOYSA-N
MW265.32 g/mol
LogP0.32
Rot. Bonds6

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

7-[butyl(2-hydroxyethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66282404) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 7-[butyl(2-hydroxyethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[butyl(2-hydroxyethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66282404
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name7-[butyl(2-hydroxyethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCCCN(CCO)c1cc2n[nH]c(=O)n2c(C)n1
InChIInChI=1S/C12H19N5O2/c1-3-4-5-16(6-7-18)10-8-11-14-15-12(19)17(11)9(2)13-10/h8,18H,3-7H2,1-2H3,(H,15,19)
InChIKeyGICRDUDXIMZYSL-UHFFFAOYSA-N
XLogP0.32
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[butyl(2-hydroxyethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[butyl(2-hydroxyethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66282404) is 7-[butyl(2-hydroxyethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[butyl(2-hydroxyethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[butyl(2-hydroxyethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CCCCN(CCO)c1cc2n[nH]c(=O)n2c(C)n1.
What is the InChIKey of 7-[butyl(2-hydroxyethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is GICRDUDXIMZYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-3-4-5-16(6-7-18)10-8-11-14-15-12(19)17(11)9(2)13-10/h8,18H,3-7H2,1-2H3,(H,15,19).
What are the key properties of 7-[butyl(2-hydroxyethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[butyl(2-hydroxyethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 265.32 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[butyl(2-hydroxyethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66282404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).