2-[(4-methylphenyl)methyl]-[1,2,4]triazino[4,5-a]indol-1-one

C18H15N3O — CID 3242649

IUPAC2-[(4-methylphenyl)methyl]-[1,2,4]triazino[4,5-a]indol-1-one
SMILESCc1ccc(Cn2ncn3c(cc4ccccc43)c2=O)cc1
InChIInChI=1S/C18H15N3O/c1-13-6-8-14(9-7-13)11-21-18(22)17-10-15-4-2-3-5-16(15)20(17)12-19-21/h2-10,12H,11H2,1H3
InChIKeyYRGBENNLPMJXPZ-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.01
Rot. Bonds2

About 2-[(4-methylphenyl)methyl]-[1,2,4]triazino[4,5-a]indol-1-one

2-[(4-methylphenyl)methyl]-[1,2,4]triazino[4,5-a]indol-1-one (PubChem CID 3242649) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-[1,2,4]triazino[4,5-a]indol-1-one.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-[1,2,4]triazino[4,5-a]indol-1-one
PubChem CID3242649
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name2-[(4-methylphenyl)methyl]-[1,2,4]triazino[4,5-a]indol-1-one
SMILESCc1ccc(Cn2ncn3c(cc4ccccc43)c2=O)cc1
InChIInChI=1S/C18H15N3O/c1-13-6-8-14(9-7-13)11-21-18(22)17-10-15-4-2-3-5-16(15)20(17)12-19-21/h2-10,12H,11H2,1H3
InChIKeyYRGBENNLPMJXPZ-UHFFFAOYSA-N
XLogP3.01
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-[1,2,4]triazino[4,5-a]indol-1-one?
The IUPAC name of 2-[(4-methylphenyl)methyl]-[1,2,4]triazino[4,5-a]indol-1-one (CID 3242649) is 2-[(4-methylphenyl)methyl]-[1,2,4]triazino[4,5-a]indol-1-one.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-[1,2,4]triazino[4,5-a]indol-1-one?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-[1,2,4]triazino[4,5-a]indol-1-one is Cc1ccc(Cn2ncn3c(cc4ccccc43)c2=O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-[1,2,4]triazino[4,5-a]indol-1-one?
The InChIKey is YRGBENNLPMJXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c1-13-6-8-14(9-7-13)11-21-18(22)17-10-15-4-2-3-5-16(15)20(17)12-19-21/h2-10,12H,11H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-[1,2,4]triazino[4,5-a]indol-1-one?
2-[(4-methylphenyl)methyl]-[1,2,4]triazino[4,5-a]indol-1-one has a molecular weight of 289.34 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-[1,2,4]triazino[4,5-a]indol-1-one is sourced from PubChem (CID 3242649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).