3-[[5-methyl-7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]methyl]benzonitrile

C21H18N6O — CID 53201568

IUPAC3-[[5-methyl-7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]methyl]benzonitrile
SMILESCc1ccc(Nc2cc(C)n3c(=O)n(Cc4cccc(C#N)c4)nc3n2)cc1
InChIInChI=1S/C21H18N6O/c1-14-6-8-18(9-7-14)23-19-10-15(2)27-20(24-19)25-26(21(27)28)13-17-5-3-4-16(11-17)12-22/h3-11H,13H2,1-2H3,(H,23,24,25)
InChIKeyFFOSFMHRMCYURD-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.17
Rot. Bonds4

About 3-[[5-methyl-7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]methyl]benzonitrile

3-[[5-methyl-7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]methyl]benzonitrile (PubChem CID 53201568) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is 3-[[5-methyl-7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-methyl-7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]methyl]benzonitrile
PubChem CID53201568
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC Name3-[[5-methyl-7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]methyl]benzonitrile
SMILESCc1ccc(Nc2cc(C)n3c(=O)n(Cc4cccc(C#N)c4)nc3n2)cc1
InChIInChI=1S/C21H18N6O/c1-14-6-8-18(9-7-14)23-19-10-15(2)27-20(24-19)25-26(21(27)28)13-17-5-3-4-16(11-17)12-22/h3-11H,13H2,1-2H3,(H,23,24,25)
InChIKeyFFOSFMHRMCYURD-UHFFFAOYSA-N
XLogP3.17
TPSA88.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]methyl]benzonitrile?
The IUPAC name of 3-[[5-methyl-7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]methyl]benzonitrile (CID 53201568) is 3-[[5-methyl-7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[5-methyl-7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[5-methyl-7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]methyl]benzonitrile is Cc1ccc(Nc2cc(C)n3c(=O)n(Cc4cccc(C#N)c4)nc3n2)cc1.
What is the InChIKey of 3-[[5-methyl-7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]methyl]benzonitrile?
The InChIKey is FFOSFMHRMCYURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O/c1-14-6-8-18(9-7-14)23-19-10-15(2)27-20(24-19)25-26(21(27)28)13-17-5-3-4-16(11-17)12-22/h3-11H,13H2,1-2H3,(H,23,24,25).
What are the key properties of 3-[[5-methyl-7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]methyl]benzonitrile?
3-[[5-methyl-7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]methyl]benzonitrile has a molecular weight of 370.42 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 53201568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).