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

C7H7N7O — CID 19917910

IUPAC2-(azidomethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(CN=[N+]=[N-])nc2n1
InChIInChI=1S/C7H7N7O/c1-4-2-6(15)14-7(10-4)11-5(12-14)3-9-13-8/h2H,3H2,1H3,(H,10,11,12)
InChIKeyMHJYKUPFTOMFCZ-UHFFFAOYSA-N
MW205.18 g/mol
LogP0.54
Rot. Bonds2

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

2-(azidomethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 19917910) has the molecular formula C7H7N7O and a molecular weight of 205.18 g/mol. Its IUPAC name is 2-(azidomethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(azidomethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID19917910
Molecular FormulaC7H7N7O
Molecular Weight205.18 g/mol
Exact Mass205.07
IUPAC Name2-(azidomethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(CN=[N+]=[N-])nc2n1
InChIInChI=1S/C7H7N7O/c1-4-2-6(15)14-7(10-4)11-5(12-14)3-9-13-8/h2H,3H2,1H3,(H,10,11,12)
InChIKeyMHJYKUPFTOMFCZ-UHFFFAOYSA-N
XLogP0.54
TPSA111.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(azidomethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 19917910) is 2-(azidomethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(azidomethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(azidomethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]c(CN=[N+]=[N-])nc2n1.
What is the InChIKey of 2-(azidomethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is MHJYKUPFTOMFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N7O/c1-4-2-6(15)14-7(10-4)11-5(12-14)3-9-13-8/h2H,3H2,1H3,(H,10,11,12).
What are the key properties of 2-(azidomethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(azidomethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 205.18 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 19917910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).