2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-4-methoxybenzoic acid

C25H21N3O3 — CID 175059906

IUPAC2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(C(/C(=C\c2ccccc2)n2cncn2)c2ccccc2)c1
InChIInChI=1S/C25H21N3O3/c1-31-20-12-13-21(25(29)30)22(15-20)24(19-10-6-3-7-11-19)23(28-17-26-16-27-28)14-18-8-4-2-5-9-18/h2-17,24H,1H3,(H,29,30)/b23-14+
InChIKeyRGDMNNJDBWJADG-OEAKJJBVSA-N
MW411.46 g/mol
LogP4.82
Rot. Bonds7

About 2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-4-methoxybenzoic acid

2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-4-methoxybenzoic acid (PubChem CID 175059906) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-4-methoxybenzoic acid
PubChem CID175059906
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(C(/C(=C\c2ccccc2)n2cncn2)c2ccccc2)c1
InChIInChI=1S/C25H21N3O3/c1-31-20-12-13-21(25(29)30)22(15-20)24(19-10-6-3-7-11-19)23(28-17-26-16-27-28)14-18-8-4-2-5-9-18/h2-17,24H,1H3,(H,29,30)/b23-14+
InChIKeyRGDMNNJDBWJADG-OEAKJJBVSA-N
XLogP4.82
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-1-(2,4-difluorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 141189353
(Z)-1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 7218890
(4-methoxyphenyl)-(1,2,4-triazol-1-yl)methanone
CID 694174
2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-methoxybenzoic acid
CID 171864667
CID 171375610
CID 171375610
[1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] benzoate
CID 54496267
2-amino-5-methoxybenzoic acid;hydrochloride
CID 15618229
4-methoxy-N-methyl-2-(2-oxo-1-phenylethyl)benzamide
CID 86610237
(2R)-2-amino-1-(2,4-dimethoxyphenyl)-2-phenylethanone
CID 104890975
5-methoxy-2-(phenoxycarbonylamino)benzoic acid
CID 115411200
(2R)-2-amino-1-(4-methoxy-2-methylphenyl)-2-phenylethanone
CID 104891125
2-hydrazinyl-4-methoxybenzoic acid;hydrochloride
CID 119031799

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-4-methoxybenzoic acid?
The IUPAC name of 2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-4-methoxybenzoic acid (CID 175059906) is 2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-4-methoxybenzoic acid?
The canonical SMILES for 2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(C(/C(=C\c2ccccc2)n2cncn2)c2ccccc2)c1.
What is the InChIKey of 2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-4-methoxybenzoic acid?
The InChIKey is RGDMNNJDBWJADG-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-31-20-12-13-21(25(29)30)22(15-20)24(19-10-6-3-7-11-19)23(28-17-26-16-27-28)14-18-8-4-2-5-9-18/h2-17,24H,1H3,(H,29,30)/b23-14+.
What are the key properties of 2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-4-methoxybenzoic acid?
2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-4-methoxybenzoic acid has a molecular weight of 411.46 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-4-methoxybenzoic acid is sourced from PubChem (CID 175059906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).