1-phenyltriazole-4,5-dicarboxylic acid

C10H7N3O4 — CID 555209

IUPAC1-phenyltriazole-4,5-dicarboxylic acid
SMILESO=C(O)c1nnn(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C10H7N3O4/c14-9(15)7-8(10(16)17)13(12-11-7)6-4-2-1-3-5-6/h1-5H,(H,14,15)(H,16,17)
InChIKeyDDHVZJQKNVXDNX-UHFFFAOYSA-N
MW233.18 g/mol
LogP0.66
Rot. Bonds3

About 1-phenyltriazole-4,5-dicarboxylic acid

1-phenyltriazole-4,5-dicarboxylic acid (PubChem CID 555209) has the molecular formula C10H7N3O4 and a molecular weight of 233.18 g/mol. Its IUPAC name is 1-phenyltriazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name1-phenyltriazole-4,5-dicarboxylic acid
PubChem CID555209
Molecular FormulaC10H7N3O4
Molecular Weight233.18 g/mol
Exact Mass233.04
IUPAC Name1-phenyltriazole-4,5-dicarboxylic acid
SMILESO=C(O)c1nnn(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C10H7N3O4/c14-9(15)7-8(10(16)17)13(12-11-7)6-4-2-1-3-5-6/h1-5H,(H,14,15)(H,16,17)
InChIKeyDDHVZJQKNVXDNX-UHFFFAOYSA-N
XLogP0.66
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.18
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-phenyltriazole-4,5-dicarboxylate
CID 3714184
1,5-diphenyltriazole-4-carboxylic acid
CID 7009913
3,5-diphenyltriazole-4-carboxylic acid;silver
CID 154574130
3-phenyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 174629458
5-[(E)-2-(4-methylphenyl)ethenyl]-1-phenyltriazole-4-carboxylic acid
CID 82201380
5-methyl-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
CID 82200952
5-benzyl-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201306
5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82201307
1,3,4-triphenylpyrazole-5-carboxylic acid
CID 15566290
1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid
CID 56768653
5-chloro-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 84700386
1-[2-(benzenesulfonamido)ethyl]triazole-4,5-dicarboxylic acid
CID 71517341

Frequently Asked Questions

What is the IUPAC name of 1-phenyltriazole-4,5-dicarboxylic acid?
The IUPAC name of 1-phenyltriazole-4,5-dicarboxylic acid (CID 555209) is 1-phenyltriazole-4,5-dicarboxylic acid.
What is the SMILES notation for 1-phenyltriazole-4,5-dicarboxylic acid?
The canonical SMILES for 1-phenyltriazole-4,5-dicarboxylic acid is O=C(O)c1nnn(-c2ccccc2)c1C(=O)O.
What is the InChIKey of 1-phenyltriazole-4,5-dicarboxylic acid?
The InChIKey is DDHVZJQKNVXDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O4/c14-9(15)7-8(10(16)17)13(12-11-7)6-4-2-1-3-5-6/h1-5H,(H,14,15)(H,16,17).
What are the key properties of 1-phenyltriazole-4,5-dicarboxylic acid?
1-phenyltriazole-4,5-dicarboxylic acid has a molecular weight of 233.18 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyltriazole-4,5-dicarboxylic acid is sourced from PubChem (CID 555209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).