7-[3-(2-hydroxyethoxy)propylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C11H17N5O3 — CID 106306812

IUPAC7-[3-(2-hydroxyethoxy)propylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCCCOCCO)cc2n[nH]c(=O)n12
InChIInChI=1S/C11H17N5O3/c1-8-13-9(12-3-2-5-19-6-4-17)7-10-14-15-11(18)16(8)10/h7,12,17H,2-6H2,1H3,(H,15,18)
InChIKeySCBBQWLNMVRUSQ-UHFFFAOYSA-N
MW267.29 g/mol
LogP-0.46
Rot. Bonds7

About 7-[3-(2-hydroxyethoxy)propylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[3-(2-hydroxyethoxy)propylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 106306812) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is 7-[3-(2-hydroxyethoxy)propylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[3-(2-hydroxyethoxy)propylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID106306812
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Name7-[3-(2-hydroxyethoxy)propylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCCCOCCO)cc2n[nH]c(=O)n12
InChIInChI=1S/C11H17N5O3/c1-8-13-9(12-3-2-5-19-6-4-17)7-10-14-15-11(18)16(8)10/h7,12,17H,2-6H2,1H3,(H,15,18)
InChIKeySCBBQWLNMVRUSQ-UHFFFAOYSA-N
XLogP-0.46
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-hydroxyethoxy)propylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[3-(2-hydroxyethoxy)propylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 106306812) is 7-[3-(2-hydroxyethoxy)propylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[3-(2-hydroxyethoxy)propylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[3-(2-hydroxyethoxy)propylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NCCCOCCO)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[3-(2-hydroxyethoxy)propylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is SCBBQWLNMVRUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c1-8-13-9(12-3-2-5-19-6-4-17)7-10-14-15-11(18)16(8)10/h7,12,17H,2-6H2,1H3,(H,15,18).
What are the key properties of 7-[3-(2-hydroxyethoxy)propylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[3-(2-hydroxyethoxy)propylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 267.29 g/mol, XLogP of -0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-hydroxyethoxy)propylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 106306812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).