3-(4,6-diamino-1,3,5-triazin-2-yl)benzoic acid

C10H9N5O2 — CID 139724485

IUPAC3-(4,6-diamino-1,3,5-triazin-2-yl)benzoic acid
SMILESNc1nc(N)nc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C10H9N5O2/c11-9-13-7(14-10(12)15-9)5-2-1-3-6(4-5)8(16)17/h1-4H,(H,16,17)(H4,11,12,13,14,15)
InChIKeyDLGVNGMLRIVWQR-UHFFFAOYSA-N
MW231.22 g/mol
LogP0.40
Rot. Bonds2

About 3-(4,6-diamino-1,3,5-triazin-2-yl)benzoic acid

3-(4,6-diamino-1,3,5-triazin-2-yl)benzoic acid (PubChem CID 139724485) has the molecular formula C10H9N5O2 and a molecular weight of 231.22 g/mol. Its IUPAC name is 3-(4,6-diamino-1,3,5-triazin-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(4,6-diamino-1,3,5-triazin-2-yl)benzoic acid
PubChem CID139724485
Molecular FormulaC10H9N5O2
Molecular Weight231.22 g/mol
Exact Mass231.08
IUPAC Name3-(4,6-diamino-1,3,5-triazin-2-yl)benzoic acid
SMILESNc1nc(N)nc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C10H9N5O2/c11-9-13-7(14-10(12)15-9)5-2-1-3-6(4-5)8(16)17/h1-4H,(H,16,17)(H4,11,12,13,14,15)
InChIKeyDLGVNGMLRIVWQR-UHFFFAOYSA-N
XLogP0.40
TPSA128.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(2-aminoquinazolin-6-yl)benzoic acid
CID 58829166
1-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-[4-[[4-[2-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-oxoethyl]phenyl]diazenyl]phenyl]ethanone
CID 165087164
3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid
CID 71454260
6-amino-5-(3-carboxyphenyl)pyridine-2-carboxylic acid
CID 82556241
6-(3-iodophenyl)-1,3,5-triazine-2,4-diamine
CID 12852430
3-(2,6-dimethyl-4-pyridinyl)benzoic acid
CID 22317581
3-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]benzoic acid
CID 121285161
4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methylbenzoic acid
CID 22338794
4-(3-carboxyphenyl)-1,3-thiazole-2-carboxylic acid
CID 18548742
3-(6-carbamoyl-2-pyridinyl)benzoic acid
CID 102340613
3-(4-carboxyphenyl)benzoic acid
CID 11550488

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diamino-1,3,5-triazin-2-yl)benzoic acid?
The IUPAC name of 3-(4,6-diamino-1,3,5-triazin-2-yl)benzoic acid (CID 139724485) is 3-(4,6-diamino-1,3,5-triazin-2-yl)benzoic acid.
What is the SMILES notation for 3-(4,6-diamino-1,3,5-triazin-2-yl)benzoic acid?
The canonical SMILES for 3-(4,6-diamino-1,3,5-triazin-2-yl)benzoic acid is Nc1nc(N)nc(-c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-(4,6-diamino-1,3,5-triazin-2-yl)benzoic acid?
The InChIKey is DLGVNGMLRIVWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O2/c11-9-13-7(14-10(12)15-9)5-2-1-3-6(4-5)8(16)17/h1-4H,(H,16,17)(H4,11,12,13,14,15).
What are the key properties of 3-(4,6-diamino-1,3,5-triazin-2-yl)benzoic acid?
3-(4,6-diamino-1,3,5-triazin-2-yl)benzoic acid has a molecular weight of 231.22 g/mol, XLogP of 0.40, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diamino-1,3,5-triazin-2-yl)benzoic acid is sourced from PubChem (CID 139724485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).