5,7-dimethyl-N-(1-phenylethylideneamino)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C16H16N6O — CID 2837071

IUPAC5,7-dimethyl-N-(1-phenylethylideneamino)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC(=NNC(=O)c1nc2nc(C)cc(C)n2n1)c1ccccc1
InChIInChI=1S/C16H16N6O/c1-10-9-11(2)22-16(17-10)18-14(21-22)15(23)20-19-12(3)13-7-5-4-6-8-13/h4-9H,1-3H3,(H,20,23)
InChIKeyYXWZAHMBLHBCLA-UHFFFAOYSA-N
MW308.35 g/mol
LogP1.90
Rot. Bonds3

About 5,7-dimethyl-N-(1-phenylethylideneamino)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

5,7-dimethyl-N-(1-phenylethylideneamino)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2837071) has the molecular formula C16H16N6O and a molecular weight of 308.35 g/mol. Its IUPAC name is 5,7-dimethyl-N-(1-phenylethylideneamino)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5,7-dimethyl-N-(1-phenylethylideneamino)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID2837071
Molecular FormulaC16H16N6O
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC Name5,7-dimethyl-N-(1-phenylethylideneamino)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC(=NNC(=O)c1nc2nc(C)cc(C)n2n1)c1ccccc1
InChIInChI=1S/C16H16N6O/c1-10-9-11(2)22-16(17-10)18-14(21-22)15(23)20-19-12(3)13-7-5-4-6-8-13/h4-9H,1-3H3,(H,20,23)
InChIKeyYXWZAHMBLHBCLA-UHFFFAOYSA-N
XLogP1.90
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-N-(1-phenylethylideneamino)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5,7-dimethyl-N-(1-phenylethylideneamino)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 2837071) is 5,7-dimethyl-N-(1-phenylethylideneamino)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5,7-dimethyl-N-(1-phenylethylideneamino)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5,7-dimethyl-N-(1-phenylethylideneamino)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is CC(=NNC(=O)c1nc2nc(C)cc(C)n2n1)c1ccccc1.
What is the InChIKey of 5,7-dimethyl-N-(1-phenylethylideneamino)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is YXWZAHMBLHBCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O/c1-10-9-11(2)22-16(17-10)18-14(21-22)15(23)20-19-12(3)13-7-5-4-6-8-13/h4-9H,1-3H3,(H,20,23).
What are the key properties of 5,7-dimethyl-N-(1-phenylethylideneamino)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
5,7-dimethyl-N-(1-phenylethylideneamino)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 308.35 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-N-(1-phenylethylideneamino)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2837071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).