3-[4,6-bis(2-carboxyethenyl)triazin-5-yl]prop-2-enoic acid

C12H9N3O6 — CID 69125143

IUPAC3-[4,6-bis(2-carboxyethenyl)triazin-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1nnnc(C=CC(=O)O)c1C=CC(=O)O
InChIInChI=1S/C12H9N3O6/c16-10(17)4-1-7-8(2-5-11(18)19)13-15-14-9(7)3-6-12(20)21/h1-6H,(H,16,17)(H,18,19)(H,20,21)
InChIKeyWXUNWWPNTQHMSY-UHFFFAOYSA-N
MW291.22 g/mol
LogP0.17
Rot. Bonds6

About 3-[4,6-bis(2-carboxyethenyl)triazin-5-yl]prop-2-enoic acid

3-[4,6-bis(2-carboxyethenyl)triazin-5-yl]prop-2-enoic acid (PubChem CID 69125143) has the molecular formula C12H9N3O6 and a molecular weight of 291.22 g/mol. Its IUPAC name is 3-[4,6-bis(2-carboxyethenyl)triazin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4,6-bis(2-carboxyethenyl)triazin-5-yl]prop-2-enoic acid
PubChem CID69125143
Molecular FormulaC12H9N3O6
Molecular Weight291.22 g/mol
Exact Mass291.05
IUPAC Name3-[4,6-bis(2-carboxyethenyl)triazin-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1nnnc(C=CC(=O)O)c1C=CC(=O)O
InChIInChI=1S/C12H9N3O6/c16-10(17)4-1-7-8(2-5-11(18)19)13-15-14-9(7)3-6-12(20)21/h1-6H,(H,16,17)(H,18,19)(H,20,21)
InChIKeyWXUNWWPNTQHMSY-UHFFFAOYSA-N
XLogP0.17
TPSA150.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4,6-bis(2-carboxyethenyl)triazin-5-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-hydroxy-2,3,5,6-tetramethoxyphenyl)prop-2-enoic acid
CID 141398718
(E)-3-[4-[(E)-2-carboxyethenyl]-2,3,5,6-tetranitrophenyl]prop-2-enoic acid
CID 126715279
(E)-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 25219334
3-(2,3,6-trihydroxyphenyl)prop-2-enoic acid
CID 91065425
(E)-3-(2-hydroxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid
CID 59881577
3-(2,4,6-triiodophenyl)prop-2-enoic acid
CID 67368304
3-(1,3-thiazol-5-yl)prop-2-enoic acid
CID 67437915
3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 169460440
3-(2,6-dihydroxy-4-methylphenyl)prop-2-enoic acid
CID 74315797
3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
CID 71865920
(E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid
CID 99769967
(E)-3-(3-fluoro-2-pyridinyl)prop-2-enoic acid
CID 131350748

Frequently Asked Questions

What is the IUPAC name of 3-[4,6-bis(2-carboxyethenyl)triazin-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[4,6-bis(2-carboxyethenyl)triazin-5-yl]prop-2-enoic acid (CID 69125143) is 3-[4,6-bis(2-carboxyethenyl)triazin-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4,6-bis(2-carboxyethenyl)triazin-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4,6-bis(2-carboxyethenyl)triazin-5-yl]prop-2-enoic acid is O=C(O)C=Cc1nnnc(C=CC(=O)O)c1C=CC(=O)O.
What is the InChIKey of 3-[4,6-bis(2-carboxyethenyl)triazin-5-yl]prop-2-enoic acid?
The InChIKey is WXUNWWPNTQHMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O6/c16-10(17)4-1-7-8(2-5-11(18)19)13-15-14-9(7)3-6-12(20)21/h1-6H,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 3-[4,6-bis(2-carboxyethenyl)triazin-5-yl]prop-2-enoic acid?
3-[4,6-bis(2-carboxyethenyl)triazin-5-yl]prop-2-enoic acid has a molecular weight of 291.22 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-bis(2-carboxyethenyl)triazin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 69125143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).