3-[(3-oxo-1,2,4-triazinan-5-yl)amino]benzoic acid

C10H12N4O3 — CID 45025753

IUPAC3-[(3-oxo-1,2,4-triazinan-5-yl)amino]benzoic acid
SMILESO=C1NNCC(Nc2cccc(C(=O)O)c2)N1
InChIInChI=1S/C10H12N4O3/c15-9(16)6-2-1-3-7(4-6)12-8-5-11-14-10(17)13-8/h1-4,8,11-12H,5H2,(H,15,16)(H2,13,14,17)
InChIKeyWFJARWSKIMYGEF-UHFFFAOYSA-N
MW236.23 g/mol
LogP-0.06
Rot. Bonds3

About 3-[(3-oxo-1,2,4-triazinan-5-yl)amino]benzoic acid

3-[(3-oxo-1,2,4-triazinan-5-yl)amino]benzoic acid (PubChem CID 45025753) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is 3-[(3-oxo-1,2,4-triazinan-5-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3-oxo-1,2,4-triazinan-5-yl)amino]benzoic acid
PubChem CID45025753
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name3-[(3-oxo-1,2,4-triazinan-5-yl)amino]benzoic acid
SMILESO=C1NNCC(Nc2cccc(C(=O)O)c2)N1
InChIInChI=1S/C10H12N4O3/c15-9(16)6-2-1-3-7(4-6)12-8-5-11-14-10(17)13-8/h1-4,8,11-12H,5H2,(H,15,16)(H2,13,14,17)
InChIKeyWFJARWSKIMYGEF-UHFFFAOYSA-N
XLogP-0.06
TPSA102.49 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-0.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-1,2,4-triazinan-5-yl)amino]benzoic acid?
The IUPAC name of 3-[(3-oxo-1,2,4-triazinan-5-yl)amino]benzoic acid (CID 45025753) is 3-[(3-oxo-1,2,4-triazinan-5-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(3-oxo-1,2,4-triazinan-5-yl)amino]benzoic acid?
The canonical SMILES for 3-[(3-oxo-1,2,4-triazinan-5-yl)amino]benzoic acid is O=C1NNCC(Nc2cccc(C(=O)O)c2)N1.
What is the InChIKey of 3-[(3-oxo-1,2,4-triazinan-5-yl)amino]benzoic acid?
The InChIKey is WFJARWSKIMYGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c15-9(16)6-2-1-3-7(4-6)12-8-5-11-14-10(17)13-8/h1-4,8,11-12H,5H2,(H,15,16)(H2,13,14,17).
What are the key properties of 3-[(3-oxo-1,2,4-triazinan-5-yl)amino]benzoic acid?
3-[(3-oxo-1,2,4-triazinan-5-yl)amino]benzoic acid has a molecular weight of 236.23 g/mol, XLogP of -0.06, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxo-1,2,4-triazinan-5-yl)amino]benzoic acid is sourced from PubChem (CID 45025753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).