3-[[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]methyl]benzoic acid

C11H10N4O4 — CID 60893712

IUPAC3-[[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2n[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C11H10N4O4/c16-9-8(14-15-11(19)13-9)12-5-6-2-1-3-7(4-6)10(17)18/h1-4H,5H2,(H,12,14)(H,17,18)(H2,13,15,16,19)
InChIKeyYVRMRCNHQBOXDS-UHFFFAOYSA-N
MW262.23 g/mol
LogP-0.23
Rot. Bonds4

About 3-[[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]methyl]benzoic acid

3-[[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]methyl]benzoic acid (PubChem CID 60893712) has the molecular formula C11H10N4O4 and a molecular weight of 262.23 g/mol. Its IUPAC name is 3-[[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]methyl]benzoic acid
PubChem CID60893712
Molecular FormulaC11H10N4O4
Molecular Weight262.23 g/mol
Exact Mass262.07
IUPAC Name3-[[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2n[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C11H10N4O4/c16-9-8(14-15-11(19)13-9)12-5-6-2-1-3-7(4-6)10(17)18/h1-4H,5H2,(H,12,14)(H,17,18)(H2,13,15,16,19)
InChIKeyYVRMRCNHQBOXDS-UHFFFAOYSA-N
XLogP-0.23
TPSA127.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]methyl]benzoic acid with MolForge

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Related Compounds

2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
3-[[(3-chloroquinoxalin-2-yl)amino]methyl]benzoic acid
CID 108778334
3-[(2,4,5-trimethylanilino)methyl]benzoic acid
CID 115221774
3-[[(6-oxo-5H-benzo[c][1,8]naphthyridin-9-yl)amino]methyl]benzoic acid
CID 123253179
3-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzoic acid
CID 136958545
3-[[(2-chloroquinazolin-4-yl)amino]methyl]benzoic acid
CID 173357452
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
CID 82095988
3-[(pyrazolo[1,5-a]pyrazin-4-ylamino)methyl]benzoic acid
CID 104729385
3-[[4-(carboxymethyl)anilino]methyl]benzoic acid
CID 82095805
3-[(2,4,6-trichloroanilino)methyl]benzoic acid
CID 103236893
3-[[(6-oxo-3,4-diphenyl-1H-pyridazine-5-carbonyl)amino]methyl]benzoic acid
CID 108745418
3-[[[4-[4-(cyclopenten-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid
CID 175326524

Frequently Asked Questions

What is the IUPAC name of 3-[[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]methyl]benzoic acid (CID 60893712) is 3-[[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]methyl]benzoic acid is O=C(O)c1cccc(CNc2n[nH]c(=O)[nH]c2=O)c1.
What is the InChIKey of 3-[[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]methyl]benzoic acid?
The InChIKey is YVRMRCNHQBOXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4/c16-9-8(14-15-11(19)13-9)12-5-6-2-1-3-7(4-6)10(17)18/h1-4H,5H2,(H,12,14)(H,17,18)(H2,13,15,16,19).
What are the key properties of 3-[[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]methyl]benzoic acid?
3-[[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]methyl]benzoic acid has a molecular weight of 262.23 g/mol, XLogP of -0.23, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 60893712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).