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

C15H14N6O — CID 95920812

IUPAC2-[7-methyl-5-(3-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetonitrile
SMILESCc1cccc(Nc2nc(C)cc3nn(CC#N)c(=O)n23)c1
InChIInChI=1S/C15H14N6O/c1-10-4-3-5-12(8-10)18-14-17-11(2)9-13-19-20(7-6-16)15(22)21(13)14/h3-5,8-9H,7H2,1-2H3,(H,17,18)
InChIKeyJWKIDBCMAGWDSO-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.78
Rot. Bonds3

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

2-[7-methyl-5-(3-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetonitrile (PubChem CID 95920812) has the molecular formula C15H14N6O and a molecular weight of 294.32 g/mol. Its IUPAC name is 2-[7-methyl-5-(3-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-methyl-5-(3-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetonitrile
PubChem CID95920812
Molecular FormulaC15H14N6O
Molecular Weight294.32 g/mol
Exact Mass294.12
IUPAC Name2-[7-methyl-5-(3-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetonitrile
SMILESCc1cccc(Nc2nc(C)cc3nn(CC#N)c(=O)n23)c1
InChIInChI=1S/C15H14N6O/c1-10-4-3-5-12(8-10)18-14-17-11(2)9-13-19-20(7-6-16)15(22)21(13)14/h3-5,8-9H,7H2,1-2H3,(H,17,18)
InChIKeyJWKIDBCMAGWDSO-UHFFFAOYSA-N
XLogP1.78
TPSA88.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-methyl-5-(3-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetonitrile?
The IUPAC name of 2-[7-methyl-5-(3-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetonitrile (CID 95920812) is 2-[7-methyl-5-(3-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-methyl-5-(3-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-methyl-5-(3-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetonitrile is Cc1cccc(Nc2nc(C)cc3nn(CC#N)c(=O)n23)c1.
What is the InChIKey of 2-[7-methyl-5-(3-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetonitrile?
The InChIKey is JWKIDBCMAGWDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O/c1-10-4-3-5-12(8-10)18-14-17-11(2)9-13-19-20(7-6-16)15(22)21(13)14/h3-5,8-9H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[7-methyl-5-(3-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetonitrile?
2-[7-methyl-5-(3-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetonitrile has a molecular weight of 294.32 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methyl-5-(3-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetonitrile is sourced from PubChem (CID 95920812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).