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

C12H18N6O2 — CID 66281628

IUPAC7-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N2CCN(CCO)CC2)cc2n[nH]c(=O)n12
InChIInChI=1S/C12H18N6O2/c1-9-13-10(8-11-14-15-12(20)18(9)11)17-4-2-16(3-5-17)6-7-19/h8,19H,2-7H2,1H3,(H,15,20)
InChIKeyPEEGDICOKDYPHR-UHFFFAOYSA-N
MW278.32 g/mol
LogP-1.16
Rot. Bonds3

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

7-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66281628) has the molecular formula C12H18N6O2 and a molecular weight of 278.32 g/mol. Its IUPAC name is 7-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66281628
Molecular FormulaC12H18N6O2
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC Name7-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N2CCN(CCO)CC2)cc2n[nH]c(=O)n12
InChIInChI=1S/C12H18N6O2/c1-9-13-10(8-11-14-15-12(20)18(9)11)17-4-2-16(3-5-17)6-7-19/h8,19H,2-7H2,1H3,(H,15,20)
InChIKeyPEEGDICOKDYPHR-UHFFFAOYSA-N
XLogP-1.16
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66281628) is 7-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(N2CCN(CCO)CC2)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is PEEGDICOKDYPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2/c1-9-13-10(8-11-14-15-12(20)18(9)11)17-4-2-16(3-5-17)6-7-19/h8,19H,2-7H2,1H3,(H,15,20).
What are the key properties of 7-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 278.32 g/mol, XLogP of -1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66281628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).