2-(3-aminopropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C9H13N5O — CID 114455266

IUPAC2-(3-aminopropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(CCCN)nc2n1
InChIInChI=1S/C9H13N5O/c1-6-5-8(15)14-9(11-6)12-7(13-14)3-2-4-10/h5H,2-4,10H2,1H3,(H,11,12,13)
InChIKeyWHUIWPYHIZQWHT-UHFFFAOYSA-N
MW207.24 g/mol
LogP-0.38
Rot. Bonds3

About 2-(3-aminopropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-(3-aminopropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 114455266) has the molecular formula C9H13N5O and a molecular weight of 207.24 g/mol. Its IUPAC name is 2-(3-aminopropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(3-aminopropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID114455266
Molecular FormulaC9H13N5O
Molecular Weight207.24 g/mol
Exact Mass207.11
IUPAC Name2-(3-aminopropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(CCCN)nc2n1
InChIInChI=1S/C9H13N5O/c1-6-5-8(15)14-9(11-6)12-7(13-14)3-2-4-10/h5H,2-4,10H2,1H3,(H,11,12,13)
InChIKeyWHUIWPYHIZQWHT-UHFFFAOYSA-N
XLogP-0.38
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(3-aminopropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 114455266) is 2-(3-aminopropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(3-aminopropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(3-aminopropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]c(CCCN)nc2n1.
What is the InChIKey of 2-(3-aminopropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WHUIWPYHIZQWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O/c1-6-5-8(15)14-9(11-6)12-7(13-14)3-2-4-10/h5H,2-4,10H2,1H3,(H,11,12,13).
What are the key properties of 2-(3-aminopropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(3-aminopropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 207.24 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 114455266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).