3-[(E)-benzylideneamino]-5H-triazino[5,4-b]indol-4-one

C16H11N5O — CID 135666509

IUPAC3-[(E)-benzylideneamino]-5H-triazino[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2nnn1/N=C/c1ccccc1
InChIInChI=1S/C16H11N5O/c22-16-15-14(12-8-4-5-9-13(12)18-15)19-20-21(16)17-10-11-6-2-1-3-7-11/h1-10,18H/b17-10+
InChIKeyWZTNSOFSNRSBFQ-LICLKQGHSA-N
MW289.30 g/mol
LogP2.15
Rot. Bonds2

About 3-[(E)-benzylideneamino]-5H-triazino[5,4-b]indol-4-one

3-[(E)-benzylideneamino]-5H-triazino[5,4-b]indol-4-one (PubChem CID 135666509) has the molecular formula C16H11N5O and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-[(E)-benzylideneamino]-5H-triazino[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[(E)-benzylideneamino]-5H-triazino[5,4-b]indol-4-one
PubChem CID135666509
Molecular FormulaC16H11N5O
Molecular Weight289.30 g/mol
Exact Mass289.10
IUPAC Name3-[(E)-benzylideneamino]-5H-triazino[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2nnn1/N=C/c1ccccc1
InChIInChI=1S/C16H11N5O/c22-16-15-14(12-8-4-5-9-13(12)18-15)19-20-21(16)17-10-11-6-2-1-3-7-11/h1-10,18H/b17-10+
InChIKeyWZTNSOFSNRSBFQ-LICLKQGHSA-N
XLogP2.15
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-benzylideneamino]-5H-triazino[5,4-b]indol-4-one?
The IUPAC name of 3-[(E)-benzylideneamino]-5H-triazino[5,4-b]indol-4-one (CID 135666509) is 3-[(E)-benzylideneamino]-5H-triazino[5,4-b]indol-4-one.
What is the SMILES notation for 3-[(E)-benzylideneamino]-5H-triazino[5,4-b]indol-4-one?
The canonical SMILES for 3-[(E)-benzylideneamino]-5H-triazino[5,4-b]indol-4-one is O=c1c2[nH]c3ccccc3c2nnn1/N=C/c1ccccc1.
What is the InChIKey of 3-[(E)-benzylideneamino]-5H-triazino[5,4-b]indol-4-one?
The InChIKey is WZTNSOFSNRSBFQ-LICLKQGHSA-N. The full InChI is InChI=1S/C16H11N5O/c22-16-15-14(12-8-4-5-9-13(12)18-15)19-20-21(16)17-10-11-6-2-1-3-7-11/h1-10,18H/b17-10+.
What are the key properties of 3-[(E)-benzylideneamino]-5H-triazino[5,4-b]indol-4-one?
3-[(E)-benzylideneamino]-5H-triazino[5,4-b]indol-4-one has a molecular weight of 289.30 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-benzylideneamino]-5H-triazino[5,4-b]indol-4-one is sourced from PubChem (CID 135666509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).