2-[2-[(2-cyanophenyl)methyl]-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid

C19H13N5O3 — CID 162665665

IUPAC2-[2-[(2-cyanophenyl)methyl]-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
SMILESN#Cc1ccccc1Cn1nc2c3ccccc3n(CC(=O)O)c2nc1=O
InChIInChI=1S/C19H13N5O3/c20-9-12-5-1-2-6-13(12)10-24-19(27)21-18-17(22-24)14-7-3-4-8-15(14)23(18)11-16(25)26/h1-8H,10-11H2,(H,25,26)
InChIKeyYRLMAPLWMTWUBR-UHFFFAOYSA-N
MW359.35 g/mol
LogP1.75
Rot. Bonds4

About 2-[2-[(2-cyanophenyl)methyl]-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid

2-[2-[(2-cyanophenyl)methyl]-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid (PubChem CID 162665665) has the molecular formula C19H13N5O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is 2-[2-[(2-cyanophenyl)methyl]-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-cyanophenyl)methyl]-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
PubChem CID162665665
Molecular FormulaC19H13N5O3
Molecular Weight359.35 g/mol
Exact Mass359.10
IUPAC Name2-[2-[(2-cyanophenyl)methyl]-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
SMILESN#Cc1ccccc1Cn1nc2c3ccccc3n(CC(=O)O)c2nc1=O
InChIInChI=1S/C19H13N5O3/c20-9-12-5-1-2-6-13(12)10-24-19(27)21-18-17(22-24)14-7-3-4-8-15(14)23(18)11-16(25)26/h1-8H,10-11H2,(H,25,26)
InChIKeyYRLMAPLWMTWUBR-UHFFFAOYSA-N
XLogP1.75
TPSA113.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-cyanophenyl)methyl]-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(2-cyanophenyl)methyl]-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid (CID 162665665) is 2-[2-[(2-cyanophenyl)methyl]-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-cyanophenyl)methyl]-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-cyanophenyl)methyl]-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid is N#Cc1ccccc1Cn1nc2c3ccccc3n(CC(=O)O)c2nc1=O.
What is the InChIKey of 2-[2-[(2-cyanophenyl)methyl]-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The InChIKey is YRLMAPLWMTWUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O3/c20-9-12-5-1-2-6-13(12)10-24-19(27)21-18-17(22-24)14-7-3-4-8-15(14)23(18)11-16(25)26/h1-8H,10-11H2,(H,25,26).
What are the key properties of 2-[2-[(2-cyanophenyl)methyl]-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
2-[2-[(2-cyanophenyl)methyl]-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid has a molecular weight of 359.35 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-cyanophenyl)methyl]-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid is sourced from PubChem (CID 162665665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).