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

C9H13N5O — CID 94674765

IUPAC5-(methylamino)-7-propan-2-yl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCNc1nc(C(C)C)cc2n[nH]c(=O)n12
InChIInChI=1S/C9H13N5O/c1-5(2)6-4-7-12-13-9(15)14(7)8(10-3)11-6/h4-5H,1-3H3,(H,10,11)(H,13,15)
InChIKeyJLWOIWXLWFXSGR-UHFFFAOYSA-N
MW207.24 g/mol
LogP0.58
Rot. Bonds2

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

5-(methylamino)-7-propan-2-yl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 94674765) has the molecular formula C9H13N5O and a molecular weight of 207.24 g/mol. Its IUPAC name is 5-(methylamino)-7-propan-2-yl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-(methylamino)-7-propan-2-yl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID94674765
Molecular FormulaC9H13N5O
Molecular Weight207.24 g/mol
Exact Mass207.11
IUPAC Name5-(methylamino)-7-propan-2-yl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCNc1nc(C(C)C)cc2n[nH]c(=O)n12
InChIInChI=1S/C9H13N5O/c1-5(2)6-4-7-12-13-9(15)14(7)8(10-3)11-6/h4-5H,1-3H3,(H,10,11)(H,13,15)
InChIKeyJLWOIWXLWFXSGR-UHFFFAOYSA-N
XLogP0.58
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-7-propan-2-yl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-(methylamino)-7-propan-2-yl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 94674765) is 5-(methylamino)-7-propan-2-yl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-(methylamino)-7-propan-2-yl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-(methylamino)-7-propan-2-yl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CNc1nc(C(C)C)cc2n[nH]c(=O)n12.
What is the InChIKey of 5-(methylamino)-7-propan-2-yl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is JLWOIWXLWFXSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O/c1-5(2)6-4-7-12-13-9(15)14(7)8(10-3)11-6/h4-5H,1-3H3,(H,10,11)(H,13,15).
What are the key properties of 5-(methylamino)-7-propan-2-yl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-(methylamino)-7-propan-2-yl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 207.24 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-7-propan-2-yl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 94674765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).