5-methyl-7-(2-methylanilino)-2-prop-2-enyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

C16H17N5O — CID 53201590

IUPAC5-methyl-7-(2-methylanilino)-2-prop-2-enyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESC=CCn1nc2nc(Nc3ccccc3C)cc(C)n2c1=O
InChIInChI=1S/C16H17N5O/c1-4-9-20-16(22)21-12(3)10-14(18-15(21)19-20)17-13-8-6-5-7-11(13)2/h4-8,10H,1,9H2,2-3H3,(H,17,18,19)
InChIKeyKMEQTFAGHHJTPZ-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.44
Rot. Bonds4

About 5-methyl-7-(2-methylanilino)-2-prop-2-enyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

5-methyl-7-(2-methylanilino)-2-prop-2-enyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (PubChem CID 53201590) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 5-methyl-7-(2-methylanilino)-2-prop-2-enyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.

Molecular Properties

Compound Name5-methyl-7-(2-methylanilino)-2-prop-2-enyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
PubChem CID53201590
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name5-methyl-7-(2-methylanilino)-2-prop-2-enyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESC=CCn1nc2nc(Nc3ccccc3C)cc(C)n2c1=O
InChIInChI=1S/C16H17N5O/c1-4-9-20-16(22)21-12(3)10-14(18-15(21)19-20)17-13-8-6-5-7-11(13)2/h4-8,10H,1,9H2,2-3H3,(H,17,18,19)
InChIKeyKMEQTFAGHHJTPZ-UHFFFAOYSA-N
XLogP2.44
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(2-methylanilino)-2-prop-2-enyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The IUPAC name of 5-methyl-7-(2-methylanilino)-2-prop-2-enyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (CID 53201590) is 5-methyl-7-(2-methylanilino)-2-prop-2-enyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.
What is the SMILES notation for 5-methyl-7-(2-methylanilino)-2-prop-2-enyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The canonical SMILES for 5-methyl-7-(2-methylanilino)-2-prop-2-enyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is C=CCn1nc2nc(Nc3ccccc3C)cc(C)n2c1=O.
What is the InChIKey of 5-methyl-7-(2-methylanilino)-2-prop-2-enyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The InChIKey is KMEQTFAGHHJTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-4-9-20-16(22)21-12(3)10-14(18-15(21)19-20)17-13-8-6-5-7-11(13)2/h4-8,10H,1,9H2,2-3H3,(H,17,18,19).
What are the key properties of 5-methyl-7-(2-methylanilino)-2-prop-2-enyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
5-methyl-7-(2-methylanilino)-2-prop-2-enyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one has a molecular weight of 295.35 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(2-methylanilino)-2-prop-2-enyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is sourced from PubChem (CID 53201590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).