4-amino-2-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one

C16H13N5O — CID 10541585

IUPAC4-amino-2-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one
SMILESCc1cccc(-n2nc3c(N)nc4ccccc4n3c2=O)c1
InChIInChI=1S/C16H13N5O/c1-10-5-4-6-11(9-10)21-16(22)20-13-8-3-2-7-12(13)18-14(17)15(20)19-21/h2-9H,1H3,(H2,17,18)
InChIKeyNTSOBNKXLPFPBT-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.92
Rot. Bonds1

About 4-amino-2-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one

4-amino-2-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one (PubChem CID 10541585) has the molecular formula C16H13N5O and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-amino-2-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one.

Molecular Properties

Compound Name4-amino-2-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one
PubChem CID10541585
Molecular FormulaC16H13N5O
Molecular Weight291.31 g/mol
Exact Mass291.11
IUPAC Name4-amino-2-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one
SMILESCc1cccc(-n2nc3c(N)nc4ccccc4n3c2=O)c1
InChIInChI=1S/C16H13N5O/c1-10-5-4-6-11(9-10)21-16(22)20-13-8-3-2-7-12(13)18-14(17)15(20)19-21/h2-9H,1H3,(H2,17,18)
InChIKeyNTSOBNKXLPFPBT-UHFFFAOYSA-N
XLogP1.92
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one?
The IUPAC name of 4-amino-2-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one (CID 10541585) is 4-amino-2-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one.
What is the SMILES notation for 4-amino-2-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one?
The canonical SMILES for 4-amino-2-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one is Cc1cccc(-n2nc3c(N)nc4ccccc4n3c2=O)c1.
What is the InChIKey of 4-amino-2-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one?
The InChIKey is NTSOBNKXLPFPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O/c1-10-5-4-6-11(9-10)21-16(22)20-13-8-3-2-7-12(13)18-14(17)15(20)19-21/h2-9H,1H3,(H2,17,18).
What are the key properties of 4-amino-2-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one?
4-amino-2-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one has a molecular weight of 291.31 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one is sourced from PubChem (CID 10541585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).