2-(4-methylphenyl)-5-oxo-3H-[1,2,4]triazolo[1,5-b]isoquinoline-10-carbonitrile

C18H12N4O — CID 102362105

IUPAC2-(4-methylphenyl)-5-oxo-3H-[1,2,4]triazolo[1,5-b]isoquinoline-10-carbonitrile
SMILESCc1ccc(-c2nc3c(C#N)c4ccccc4c(=O)n3[nH]2)cc1
InChIInChI=1S/C18H12N4O/c1-11-6-8-12(9-7-11)16-20-17-15(10-19)13-4-2-3-5-14(13)18(23)22(17)21-16/h2-9H,1H3,(H,20,21)
InChIKeyBLXGQJONUMSAGH-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.02
Rot. Bonds1

About 2-(4-methylphenyl)-5-oxo-3H-[1,2,4]triazolo[1,5-b]isoquinoline-10-carbonitrile

2-(4-methylphenyl)-5-oxo-3H-[1,2,4]triazolo[1,5-b]isoquinoline-10-carbonitrile (PubChem CID 102362105) has the molecular formula C18H12N4O and a molecular weight of 300.32 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-oxo-3H-[1,2,4]triazolo[1,5-b]isoquinoline-10-carbonitrile.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-oxo-3H-[1,2,4]triazolo[1,5-b]isoquinoline-10-carbonitrile
PubChem CID102362105
Molecular FormulaC18H12N4O
Molecular Weight300.32 g/mol
Exact Mass300.10
IUPAC Name2-(4-methylphenyl)-5-oxo-3H-[1,2,4]triazolo[1,5-b]isoquinoline-10-carbonitrile
SMILESCc1ccc(-c2nc3c(C#N)c4ccccc4c(=O)n3[nH]2)cc1
InChIInChI=1S/C18H12N4O/c1-11-6-8-12(9-7-11)16-20-17-15(10-19)13-4-2-3-5-14(13)18(23)22(17)21-16/h2-9H,1H3,(H,20,21)
InChIKeyBLXGQJONUMSAGH-UHFFFAOYSA-N
XLogP3.02
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
CID 23399500
9-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile
CID 135383093
2-methyl-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 58662275
2-(4,4-difluorocyclohexyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile
CID 135383056
2-[2-(4-chlorophenoxy)ethyl]-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile
CID 135383104
2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 834813
4-amino-2-(4-methylphenyl)pyrimido[1,2-b]indazole-3-carbonitrile
CID 132540085
10-methylanthracene-9-carbonitrile
CID 12617916
2-amino-4-anthracen-9-yl-6-(4-methylphenyl)benzene-1,3-dicarbonitrile
CID 3121095
2-(4-methylphenyl)-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 17036011
5-[[benzyl(methyl)amino]methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23613946
3,5,6-trimethyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 761039

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-oxo-3H-[1,2,4]triazolo[1,5-b]isoquinoline-10-carbonitrile?
The IUPAC name of 2-(4-methylphenyl)-5-oxo-3H-[1,2,4]triazolo[1,5-b]isoquinoline-10-carbonitrile (CID 102362105) is 2-(4-methylphenyl)-5-oxo-3H-[1,2,4]triazolo[1,5-b]isoquinoline-10-carbonitrile.
What is the SMILES notation for 2-(4-methylphenyl)-5-oxo-3H-[1,2,4]triazolo[1,5-b]isoquinoline-10-carbonitrile?
The canonical SMILES for 2-(4-methylphenyl)-5-oxo-3H-[1,2,4]triazolo[1,5-b]isoquinoline-10-carbonitrile is Cc1ccc(-c2nc3c(C#N)c4ccccc4c(=O)n3[nH]2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-oxo-3H-[1,2,4]triazolo[1,5-b]isoquinoline-10-carbonitrile?
The InChIKey is BLXGQJONUMSAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O/c1-11-6-8-12(9-7-11)16-20-17-15(10-19)13-4-2-3-5-14(13)18(23)22(17)21-16/h2-9H,1H3,(H,20,21).
What are the key properties of 2-(4-methylphenyl)-5-oxo-3H-[1,2,4]triazolo[1,5-b]isoquinoline-10-carbonitrile?
2-(4-methylphenyl)-5-oxo-3H-[1,2,4]triazolo[1,5-b]isoquinoline-10-carbonitrile has a molecular weight of 300.32 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-oxo-3H-[1,2,4]triazolo[1,5-b]isoquinoline-10-carbonitrile is sourced from PubChem (CID 102362105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).