3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-5-(3-carboxyphenyl)benzoic acid

C23H18N4O4 — CID 162661334

IUPAC3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-5-(3-carboxyphenyl)benzoic acid
SMILESNc1ccc(-c2cn(Cc3cc(C(=O)O)cc(-c4cccc(C(=O)O)c4)c3)nn2)cc1
InChIInChI=1S/C23H18N4O4/c24-20-6-4-15(5-7-20)21-13-27(26-25-21)12-14-8-18(11-19(9-14)23(30)31)16-2-1-3-17(10-16)22(28)29/h1-11,13H,12,24H2,(H,28,29)(H,30,31)
InChIKeyZBQJXILHBDHMAS-UHFFFAOYSA-N
MW414.42 g/mol
LogP3.64
Rot. Bonds6

About 3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-5-(3-carboxyphenyl)benzoic acid

3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-5-(3-carboxyphenyl)benzoic acid (PubChem CID 162661334) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is 3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-5-(3-carboxyphenyl)benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-5-(3-carboxyphenyl)benzoic acid
PubChem CID162661334
Molecular FormulaC23H18N4O4
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC Name3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-5-(3-carboxyphenyl)benzoic acid
SMILESNc1ccc(-c2cn(Cc3cc(C(=O)O)cc(-c4cccc(C(=O)O)c4)c3)nn2)cc1
InChIInChI=1S/C23H18N4O4/c24-20-6-4-15(5-7-20)21-13-27(26-25-21)12-14-8-18(11-19(9-14)23(30)31)16-2-1-3-17(10-16)22(28)29/h1-11,13H,12,24H2,(H,28,29)(H,30,31)
InChIKeyZBQJXILHBDHMAS-UHFFFAOYSA-N
XLogP3.64
TPSA131.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-5-(3-carboxyphenyl)benzoic acid?
The IUPAC name of 3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-5-(3-carboxyphenyl)benzoic acid (CID 162661334) is 3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-5-(3-carboxyphenyl)benzoic acid.
What is the SMILES notation for 3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-5-(3-carboxyphenyl)benzoic acid?
The canonical SMILES for 3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-5-(3-carboxyphenyl)benzoic acid is Nc1ccc(-c2cn(Cc3cc(C(=O)O)cc(-c4cccc(C(=O)O)c4)c3)nn2)cc1.
What is the InChIKey of 3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-5-(3-carboxyphenyl)benzoic acid?
The InChIKey is ZBQJXILHBDHMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4/c24-20-6-4-15(5-7-20)21-13-27(26-25-21)12-14-8-18(11-19(9-14)23(30)31)16-2-1-3-17(10-16)22(28)29/h1-11,13H,12,24H2,(H,28,29)(H,30,31).
What are the key properties of 3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-5-(3-carboxyphenyl)benzoic acid?
3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-5-(3-carboxyphenyl)benzoic acid has a molecular weight of 414.42 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-5-(3-carboxyphenyl)benzoic acid is sourced from PubChem (CID 162661334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).