4-[4-(3-methoxyphenyl)-4,5-dihydrotriazol-1-yl]benzoic acid

C16H15N3O3 — CID 143217846

IUPAC4-[4-(3-methoxyphenyl)-4,5-dihydrotriazol-1-yl]benzoic acid
SMILESCOc1cccc(C2CN(c3ccc(C(=O)O)cc3)N=N2)c1
InChIInChI=1S/C16H15N3O3/c1-22-14-4-2-3-12(9-14)15-10-19(18-17-15)13-7-5-11(6-8-13)16(20)21/h2-9,15H,10H2,1H3,(H,20,21)
InChIKeyRIUIEDSABVAEFV-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.32
Rot. Bonds4

About 4-[4-(3-methoxyphenyl)-4,5-dihydrotriazol-1-yl]benzoic acid

4-[4-(3-methoxyphenyl)-4,5-dihydrotriazol-1-yl]benzoic acid (PubChem CID 143217846) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-[4-(3-methoxyphenyl)-4,5-dihydrotriazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(3-methoxyphenyl)-4,5-dihydrotriazol-1-yl]benzoic acid
PubChem CID143217846
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name4-[4-(3-methoxyphenyl)-4,5-dihydrotriazol-1-yl]benzoic acid
SMILESCOc1cccc(C2CN(c3ccc(C(=O)O)cc3)N=N2)c1
InChIInChI=1S/C16H15N3O3/c1-22-14-4-2-3-12(9-14)15-10-19(18-17-15)13-7-5-11(6-8-13)16(20)21/h2-9,15H,10H2,1H3,(H,20,21)
InChIKeyRIUIEDSABVAEFV-UHFFFAOYSA-N
XLogP3.32
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 122033957
(3,5-dimethoxyphenyl)-[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methanone
CID 50966679
(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962565
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564
4-[4-(3-methoxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
CID 11957226
4-[3-(4-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164612211
4-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid
CID 125120944
(3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875723
4-[2,3-bis(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
CID 70518687
4-[(3-methoxyphenyl)-methylcarbamoyl]benzoic acid
CID 62003468
1-methoxycarbonyl-5-(4-methoxyphenyl)-5,6-dihydrotetrazine-2-carboxylic acid
CID 175125653
1-(3-methoxyphenyl)benzotriazole-5-carboxylic acid
CID 29077186

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methoxyphenyl)-4,5-dihydrotriazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-(3-methoxyphenyl)-4,5-dihydrotriazol-1-yl]benzoic acid (CID 143217846) is 4-[4-(3-methoxyphenyl)-4,5-dihydrotriazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(3-methoxyphenyl)-4,5-dihydrotriazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(3-methoxyphenyl)-4,5-dihydrotriazol-1-yl]benzoic acid is COc1cccc(C2CN(c3ccc(C(=O)O)cc3)N=N2)c1.
What is the InChIKey of 4-[4-(3-methoxyphenyl)-4,5-dihydrotriazol-1-yl]benzoic acid?
The InChIKey is RIUIEDSABVAEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-22-14-4-2-3-12(9-14)15-10-19(18-17-15)13-7-5-11(6-8-13)16(20)21/h2-9,15H,10H2,1H3,(H,20,21).
What are the key properties of 4-[4-(3-methoxyphenyl)-4,5-dihydrotriazol-1-yl]benzoic acid?
4-[4-(3-methoxyphenyl)-4,5-dihydrotriazol-1-yl]benzoic acid has a molecular weight of 297.31 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methoxyphenyl)-4,5-dihydrotriazol-1-yl]benzoic acid is sourced from PubChem (CID 143217846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).