5,7-dimethyl-N'-[1-(4-methylphenyl)ethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide

C17H18N6O — CID 3299940

IUPAC5,7-dimethyl-N'-[1-(4-methylphenyl)ethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide
SMILESC=C(NNC(=O)c1nc2nc(C)cc(C)n2n1)c1ccc(C)cc1
InChIInChI=1S/C17H18N6O/c1-10-5-7-14(8-6-10)13(4)20-21-16(24)15-19-17-18-11(2)9-12(3)23(17)22-15/h5-9,20H,4H2,1-3H3,(H,21,24)
InChIKeyOJFONSJJPQUABH-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.95
Rot. Bonds4

About 5,7-dimethyl-N'-[1-(4-methylphenyl)ethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide

5,7-dimethyl-N'-[1-(4-methylphenyl)ethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide (PubChem CID 3299940) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 5,7-dimethyl-N'-[1-(4-methylphenyl)ethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide.

Molecular Properties

Compound Name5,7-dimethyl-N'-[1-(4-methylphenyl)ethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide
PubChem CID3299940
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name5,7-dimethyl-N'-[1-(4-methylphenyl)ethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide
SMILESC=C(NNC(=O)c1nc2nc(C)cc(C)n2n1)c1ccc(C)cc1
InChIInChI=1S/C17H18N6O/c1-10-5-7-14(8-6-10)13(4)20-21-16(24)15-19-17-18-11(2)9-12(3)23(17)22-15/h5-9,20H,4H2,1-3H3,(H,21,24)
InChIKeyOJFONSJJPQUABH-UHFFFAOYSA-N
XLogP1.95
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(4-methylphenyl)ethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide?
The IUPAC name of 5,7-dimethyl-N'-[1-(4-methylphenyl)ethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide (CID 3299940) is 5,7-dimethyl-N'-[1-(4-methylphenyl)ethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide.
What is the SMILES notation for 5,7-dimethyl-N'-[1-(4-methylphenyl)ethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide?
The canonical SMILES for 5,7-dimethyl-N'-[1-(4-methylphenyl)ethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide is C=C(NNC(=O)c1nc2nc(C)cc(C)n2n1)c1ccc(C)cc1.
What is the InChIKey of 5,7-dimethyl-N'-[1-(4-methylphenyl)ethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide?
The InChIKey is OJFONSJJPQUABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c1-10-5-7-14(8-6-10)13(4)20-21-16(24)15-19-17-18-11(2)9-12(3)23(17)22-15/h5-9,20H,4H2,1-3H3,(H,21,24).
What are the key properties of 5,7-dimethyl-N'-[1-(4-methylphenyl)ethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide?
5,7-dimethyl-N'-[1-(4-methylphenyl)ethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide has a molecular weight of 322.37 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-N'-[1-(4-methylphenyl)ethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide is sourced from PubChem (CID 3299940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).