4-[1-(3-carboxyphenyl)triazol-4-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

C22H18N4O4 — CID 90154733

IUPAC4-[1-(3-carboxyphenyl)triazol-4-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(-c2cn(-c3cccc(C(=O)O)c3)nn2)ccc1C(=O)O
InChIInChI=1S/C22H18N4O4/c1-13-6-7-14(2)26(13)20-11-15(8-9-18(20)22(29)30)19-12-25(24-23-19)17-5-3-4-16(10-17)21(27)28/h3-12H,1-2H3,(H,27,28)(H,29,30)
InChIKeyXHANLQWQJONRQB-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.74
Rot. Bonds5

About 4-[1-(3-carboxyphenyl)triazol-4-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

4-[1-(3-carboxyphenyl)triazol-4-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (PubChem CID 90154733) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 4-[1-(3-carboxyphenyl)triazol-4-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-[1-(3-carboxyphenyl)triazol-4-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
PubChem CID90154733
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name4-[1-(3-carboxyphenyl)triazol-4-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(-c2cn(-c3cccc(C(=O)O)c3)nn2)ccc1C(=O)O
InChIInChI=1S/C22H18N4O4/c1-13-6-7-14(2)26(13)20-11-15(8-9-18(20)22(29)30)19-12-25(24-23-19)17-5-3-4-16(10-17)21(27)28/h3-12H,1-2H3,(H,27,28)(H,29,30)
InChIKeyXHANLQWQJONRQB-UHFFFAOYSA-N
XLogP3.74
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

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3-(4-Piperidin-4-ylphenyl)-5-[4-(4-propylphenyl)triazol-1-yl]benzoic acid
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3-[4-(4-Methylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
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2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyridin-3-ylmethylideneamino]carbamoyl]benzoic acid
CID 90154946
3-(4-carbamoylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid;N,N-diethylethanamine
CID 145966170
1-[3-[3-(Dimethylcarbamoyl)phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
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US10683290, Example 29
CID 122688376
4-(4-Biphenyl-4-yl-[1,2,3]triazol-1-ylmethyl)-3-nitro-benzoic acid
CID 51355427
4-(1-Pyridin-3-yltriazol-4-yl)benzoic acid
CID 155560403
3-[1-(4-Carbamoyl-2-methylphenyl)-5-[4-(triazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
CID 46181961

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-carboxyphenyl)triazol-4-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The IUPAC name of 4-[1-(3-carboxyphenyl)triazol-4-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (CID 90154733) is 4-[1-(3-carboxyphenyl)triazol-4-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 4-[1-(3-carboxyphenyl)triazol-4-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 4-[1-(3-carboxyphenyl)triazol-4-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is Cc1ccc(C)n1-c1cc(-c2cn(-c3cccc(C(=O)O)c3)nn2)ccc1C(=O)O.
What is the InChIKey of 4-[1-(3-carboxyphenyl)triazol-4-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The InChIKey is XHANLQWQJONRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-13-6-7-14(2)26(13)20-11-15(8-9-18(20)22(29)30)19-12-25(24-23-19)17-5-3-4-16(10-17)21(27)28/h3-12H,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 4-[1-(3-carboxyphenyl)triazol-4-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
4-[1-(3-carboxyphenyl)triazol-4-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid has a molecular weight of 402.41 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-carboxyphenyl)triazol-4-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 90154733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).