3-[(2E,4E)-4-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]hexa-2,4-dien-2-yl]benzoic acid

C28H25N3O3 — CID 144977335

IUPAC3-[(2E,4E)-4-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]hexa-2,4-dien-2-yl]benzoic acid
SMILESC/C=C(\C=C(/C)c1cccc(C(=O)O)c1)c1nc(-c2ccccc2)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C28H25N3O3/c1-4-20(17-19(2)22-11-8-12-23(18-22)28(32)33)26-29-27(21-9-6-5-7-10-21)31(30-26)24-13-15-25(34-3)16-14-24/h4-18H,1-3H3,(H,32,33)/b19-17+,20-4+
InChIKeyJMOKAXQZQNGUJU-MFKRZJOXSA-N
MW451.53 g/mol
LogP6.15
Rot. Bonds7

About 3-[(2E,4E)-4-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]hexa-2,4-dien-2-yl]benzoic acid

3-[(2E,4E)-4-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]hexa-2,4-dien-2-yl]benzoic acid (PubChem CID 144977335) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-[(2E,4E)-4-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]hexa-2,4-dien-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2E,4E)-4-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]hexa-2,4-dien-2-yl]benzoic acid
PubChem CID144977335
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Name3-[(2E,4E)-4-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]hexa-2,4-dien-2-yl]benzoic acid
SMILESC/C=C(\C=C(/C)c1cccc(C(=O)O)c1)c1nc(-c2ccccc2)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C28H25N3O3/c1-4-20(17-19(2)22-11-8-12-23(18-22)28(32)33)26-29-27(21-9-6-5-7-10-21)31(30-26)24-13-15-25(34-3)16-14-24/h4-18H,1-3H3,(H,32,33)/b19-17+,20-4+
InChIKeyJMOKAXQZQNGUJU-MFKRZJOXSA-N
XLogP6.15
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azepan-1-yl-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone
CID 17052391
[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 6473283
N-(4-bromophenyl)-1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 50745504
N-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 50745529
N-(3-methoxyphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 4849380
3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]benzoic acid
CID 141473865
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 42995676
N-[(2-hydroxy-4-methoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 1246846
[5-(4-methoxyphenyl)-1-phenyl-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone
CID 50745397
1-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]piperidine-4-carboxamide
CID 17052419
(1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918131
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 17052400

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E)-4-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]hexa-2,4-dien-2-yl]benzoic acid?
The IUPAC name of 3-[(2E,4E)-4-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]hexa-2,4-dien-2-yl]benzoic acid (CID 144977335) is 3-[(2E,4E)-4-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]hexa-2,4-dien-2-yl]benzoic acid.
What is the SMILES notation for 3-[(2E,4E)-4-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]hexa-2,4-dien-2-yl]benzoic acid?
The canonical SMILES for 3-[(2E,4E)-4-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]hexa-2,4-dien-2-yl]benzoic acid is C/C=C(\C=C(/C)c1cccc(C(=O)O)c1)c1nc(-c2ccccc2)n(-c2ccc(OC)cc2)n1.
What is the InChIKey of 3-[(2E,4E)-4-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]hexa-2,4-dien-2-yl]benzoic acid?
The InChIKey is JMOKAXQZQNGUJU-MFKRZJOXSA-N. The full InChI is InChI=1S/C28H25N3O3/c1-4-20(17-19(2)22-11-8-12-23(18-22)28(32)33)26-29-27(21-9-6-5-7-10-21)31(30-26)24-13-15-25(34-3)16-14-24/h4-18H,1-3H3,(H,32,33)/b19-17+,20-4+.
What are the key properties of 3-[(2E,4E)-4-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]hexa-2,4-dien-2-yl]benzoic acid?
3-[(2E,4E)-4-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]hexa-2,4-dien-2-yl]benzoic acid has a molecular weight of 451.53 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4E)-4-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]hexa-2,4-dien-2-yl]benzoic acid is sourced from PubChem (CID 144977335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).