5-propan-2-yl-7-propyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C11H16N4O — CID 94076831

IUPAC5-propan-2-yl-7-propyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCCc1cc2n[nH]c(=O)n2c(C(C)C)n1
InChIInChI=1S/C11H16N4O/c1-4-5-8-6-9-13-14-11(16)15(9)10(12-8)7(2)3/h6-7H,4-5H2,1-3H3,(H,14,16)
InChIKeyQEMSWMMIYBPTPY-UHFFFAOYSA-N
MW220.28 g/mol
LogP1.49
Rot. Bonds3

About 5-propan-2-yl-7-propyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-propan-2-yl-7-propyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 94076831) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is 5-propan-2-yl-7-propyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-propan-2-yl-7-propyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID94076831
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name5-propan-2-yl-7-propyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCCc1cc2n[nH]c(=O)n2c(C(C)C)n1
InChIInChI=1S/C11H16N4O/c1-4-5-8-6-9-13-14-11(16)15(9)10(12-8)7(2)3/h6-7H,4-5H2,1-3H3,(H,14,16)
InChIKeyQEMSWMMIYBPTPY-UHFFFAOYSA-N
XLogP1.49
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-propan-2-yl-7-propyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-7-propyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-propan-2-yl-7-propyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 94076831) is 5-propan-2-yl-7-propyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-propan-2-yl-7-propyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-propan-2-yl-7-propyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CCCc1cc2n[nH]c(=O)n2c(C(C)C)n1.
What is the InChIKey of 5-propan-2-yl-7-propyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is QEMSWMMIYBPTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-4-5-8-6-9-13-14-11(16)15(9)10(12-8)7(2)3/h6-7H,4-5H2,1-3H3,(H,14,16).
What are the key properties of 5-propan-2-yl-7-propyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-propan-2-yl-7-propyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 220.28 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-7-propyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 94076831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).