(E)-3-[4-[(E)-2-phenyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)but-1-enyl]phenyl]prop-2-enoic acid

C25H21N3O2 — CID 66802330

IUPAC(E)-3-[4-[(E)-2-phenyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccn2cnnc2c1)c1ccccc1
InChIInChI=1S/C25H21N3O2/c1-2-22(19-6-4-3-5-7-19)25(21-14-15-28-17-26-27-23(28)16-21)20-11-8-18(9-12-20)10-13-24(29)30/h3-17H,2H2,1H3,(H,29,30)/b13-10+,25-22+
InChIKeyDDMYCVNOFIUXCN-CHPAAOTMSA-N
MW395.46 g/mol
LogP5.20
Rot. Bonds6

About (E)-3-[4-[(E)-2-phenyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)but-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-phenyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66802330) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-phenyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-phenyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66802330
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name(E)-3-[4-[(E)-2-phenyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccn2cnnc2c1)c1ccccc1
InChIInChI=1S/C25H21N3O2/c1-2-22(19-6-4-3-5-7-19)25(21-14-15-28-17-26-27-23(28)16-21)20-11-8-18(9-12-20)10-13-24(29)30/h3-17H,2H2,1H3,(H,29,30)/b13-10+,25-22+
InChIKeyDDMYCVNOFIUXCN-CHPAAOTMSA-N
XLogP5.20
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(E)-1-imidazo[1,2-a]pyridin-7-yl-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 155561414
(E)-3-[4-[(E)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 22144591
(E)-3-[4-[(E)-1-imidazo[1,5-a]pyridin-7-yl-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66803347
(E)-3-[4-[(E)-2-phenyl-1-(triazolo[1,5-a]pyridin-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802727
3-[4-(2-phenyl-1-pyrazolo[1,5-a]pyridin-5-ylbut-1-enyl)phenyl]prop-2-enoic acid
CID 66801916
(E)-3-[4-[(E)-1-(4-imidazol-1-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 86271282
3-[4-[1-(3H-benzimidazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66802302
(E)-3-[4-[(Z)-1-(4-benzoyloxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 11454316
3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793317
3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793318
(E)-3-[4-[(E)-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 56942249
(E)-3-[4-[(E)-2-phenyl-1-[4-(1H-pyrazol-5-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 86270988

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-phenyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-phenyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66802330) is (E)-3-[4-[(E)-2-phenyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-phenyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-phenyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccn2cnnc2c1)c1ccccc1.
What is the InChIKey of (E)-3-[4-[(E)-2-phenyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is DDMYCVNOFIUXCN-CHPAAOTMSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-2-22(19-6-4-3-5-7-19)25(21-14-15-28-17-26-27-23(28)16-21)20-11-8-18(9-12-20)10-13-24(29)30/h3-17H,2H2,1H3,(H,29,30)/b13-10+,25-22+.
What are the key properties of (E)-3-[4-[(E)-2-phenyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-phenyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 395.46 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-phenyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66802330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).