(Z)-3-(dimethylamino)-2-([1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)prop-2-enoic acid

C12H12N4O3 — CID 90112819

IUPAC(Z)-3-(dimethylamino)-2-([1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)prop-2-enoic acid
SMILESCN(C)/C=C(\C(=O)O)C(=O)c1nc2ccccn2n1
InChIInChI=1S/C12H12N4O3/c1-15(2)7-8(12(18)19)10(17)11-13-9-5-3-4-6-16(9)14-11/h3-7H,1-2H3,(H,18,19)/b8-7-
InChIKeyFZHPHNKXGRZYRF-FPLPWBNLSA-N
MW260.25 g/mol
LogP0.44
Rot. Bonds4

About (Z)-3-(dimethylamino)-2-([1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)prop-2-enoic acid

(Z)-3-(dimethylamino)-2-([1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)prop-2-enoic acid (PubChem CID 90112819) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)-2-([1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(dimethylamino)-2-([1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)prop-2-enoic acid
PubChem CID90112819
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name(Z)-3-(dimethylamino)-2-([1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)prop-2-enoic acid
SMILESCN(C)/C=C(\C(=O)O)C(=O)c1nc2ccccn2n1
InChIInChI=1S/C12H12N4O3/c1-15(2)7-8(12(18)19)10(17)11-13-9-5-3-4-6-16(9)14-11/h3-7H,1-2H3,(H,18,19)/b8-7-
InChIKeyFZHPHNKXGRZYRF-FPLPWBNLSA-N
XLogP0.44
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(dimethylamino)-2-([1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(dimethylamino)-2-([1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)prop-2-enoic acid (CID 90112819) is (Z)-3-(dimethylamino)-2-([1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(dimethylamino)-2-([1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(dimethylamino)-2-([1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)prop-2-enoic acid is CN(C)/C=C(\C(=O)O)C(=O)c1nc2ccccn2n1.
What is the InChIKey of (Z)-3-(dimethylamino)-2-([1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)prop-2-enoic acid?
The InChIKey is FZHPHNKXGRZYRF-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-15(2)7-8(12(18)19)10(17)11-13-9-5-3-4-6-16(9)14-11/h3-7H,1-2H3,(H,18,19)/b8-7-.
What are the key properties of (Z)-3-(dimethylamino)-2-([1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)prop-2-enoic acid?
(Z)-3-(dimethylamino)-2-([1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)prop-2-enoic acid has a molecular weight of 260.25 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(dimethylamino)-2-([1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)prop-2-enoic acid is sourced from PubChem (CID 90112819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).