5-[[[(Z)-pent-3-enyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C11H15N5O — CID 143995301

IUPAC5-[[[(Z)-pent-3-enyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESC/C=C\CCNCc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C11H15N5O/c1-2-3-4-5-12-7-9-6-10(17)16-11(15-9)13-8-14-16/h2-3,6,8,12H,4-5,7H2,1H3,(H,13,14,15)/b3-2-
InChIKeyFDMRJVXJUHNLGU-IHWYPQMZSA-N
MW233.28 g/mol
LogP0.47
Rot. Bonds5

About 5-[[[(Z)-pent-3-enyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[[(Z)-pent-3-enyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 143995301) has the molecular formula C11H15N5O and a molecular weight of 233.28 g/mol. Its IUPAC name is 5-[[[(Z)-pent-3-enyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[[(Z)-pent-3-enyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID143995301
Molecular FormulaC11H15N5O
Molecular Weight233.28 g/mol
Exact Mass233.13
IUPAC Name5-[[[(Z)-pent-3-enyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESC/C=C\CCNCc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C11H15N5O/c1-2-3-4-5-12-7-9-6-10(17)16-11(15-9)13-8-14-16/h2-3,6,8,12H,4-5,7H2,1H3,(H,13,14,15)/b3-2-
InChIKeyFDMRJVXJUHNLGU-IHWYPQMZSA-N
XLogP0.47
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 50.47
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-[[[(Z)-pent-3-enyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[[(Z)-pent-3-enyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 143995301) is 5-[[[(Z)-pent-3-enyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[[(Z)-pent-3-enyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[[(Z)-pent-3-enyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is C/C=C\CCNCc1cc(=O)n2[nH]cnc2n1.
What is the InChIKey of 5-[[[(Z)-pent-3-enyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is FDMRJVXJUHNLGU-IHWYPQMZSA-N. The full InChI is InChI=1S/C11H15N5O/c1-2-3-4-5-12-7-9-6-10(17)16-11(15-9)13-8-14-16/h2-3,6,8,12H,4-5,7H2,1H3,(H,13,14,15)/b3-2-.
What are the key properties of 5-[[[(Z)-pent-3-enyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[[(Z)-pent-3-enyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 233.28 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(Z)-pent-3-enyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 143995301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).