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

C11H15N5O — CID 114264773

IUPAC5-methyl-7-(pent-4-enylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESC=CCCCNc1cc2n[nH]c(=O)n2c(C)n1
InChIInChI=1S/C11H15N5O/c1-3-4-5-6-12-9-7-10-14-15-11(17)16(10)8(2)13-9/h3,7,12H,1,4-6H2,2H3,(H,15,17)
InChIKeyQRZQNUZQLPDCLZ-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.10
Rot. Bonds5

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

5-methyl-7-(pent-4-enylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 114264773) has the molecular formula C11H15N5O and a molecular weight of 233.27 g/mol. Its IUPAC name is 5-methyl-7-(pent-4-enylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-methyl-7-(pent-4-enylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID114264773
Molecular FormulaC11H15N5O
Molecular Weight233.27 g/mol
Exact Mass233.13
IUPAC Name5-methyl-7-(pent-4-enylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESC=CCCCNc1cc2n[nH]c(=O)n2c(C)n1
InChIInChI=1S/C11H15N5O/c1-3-4-5-6-12-9-7-10-14-15-11(17)16(10)8(2)13-9/h3,7,12H,1,4-6H2,2H3,(H,15,17)
InChIKeyQRZQNUZQLPDCLZ-UHFFFAOYSA-N
XLogP1.10
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(pent-4-enylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-methyl-7-(pent-4-enylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 114264773) is 5-methyl-7-(pent-4-enylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-methyl-7-(pent-4-enylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-methyl-7-(pent-4-enylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is C=CCCCNc1cc2n[nH]c(=O)n2c(C)n1.
What is the InChIKey of 5-methyl-7-(pent-4-enylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is QRZQNUZQLPDCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O/c1-3-4-5-6-12-9-7-10-14-15-11(17)16(10)8(2)13-9/h3,7,12H,1,4-6H2,2H3,(H,15,17).
What are the key properties of 5-methyl-7-(pent-4-enylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-methyl-7-(pent-4-enylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 233.27 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(pent-4-enylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 114264773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).