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

C20H19N5O — CID 23613969

IUPAC5-[(4-methylanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(NCc2cc(=O)n3[nH]c(-c4ccc(C)cc4)nc3n2)cc1
InChIInChI=1S/C20H19N5O/c1-13-3-7-15(8-4-13)19-23-20-22-17(11-18(26)25(20)24-19)12-21-16-9-5-14(2)6-10-16/h3-11,21H,12H2,1-2H3,(H,22,23,24)
InChIKeyQKGQYKIYLWSSCW-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.31
Rot. Bonds4

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

5-[(4-methylanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 23613969) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 5-[(4-methylanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(4-methylanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID23613969
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name5-[(4-methylanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(NCc2cc(=O)n3[nH]c(-c4ccc(C)cc4)nc3n2)cc1
InChIInChI=1S/C20H19N5O/c1-13-3-7-15(8-4-13)19-23-20-22-17(11-18(26)25(20)24-19)12-21-16-9-5-14(2)6-10-16/h3-11,21H,12H2,1-2H3,(H,22,23,24)
InChIKeyQKGQYKIYLWSSCW-UHFFFAOYSA-N
XLogP3.31
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(4-methylanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 23613969) is 5-[(4-methylanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(4-methylanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(4-methylanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1ccc(NCc2cc(=O)n3[nH]c(-c4ccc(C)cc4)nc3n2)cc1.
What is the InChIKey of 5-[(4-methylanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is QKGQYKIYLWSSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-13-3-7-15(8-4-13)19-23-20-22-17(11-18(26)25(20)24-19)12-21-16-9-5-14(2)6-10-16/h3-11,21H,12H2,1-2H3,(H,22,23,24).
What are the key properties of 5-[(4-methylanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(4-methylanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 345.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 23613969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).