1-phenyltriazole-4,5-dicarboxylate

C10H5N3O4-2 — CID 3714184

IUPAC1-phenyltriazole-4,5-dicarboxylate
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)/p-2
InChIKeyDDHVZJQKNVXDNX-UHFFFAOYSA-L
MW231.17 g/mol
LogP-2.01
Rot. Bonds3

About 1-phenyltriazole-4,5-dicarboxylate

1-phenyltriazole-4,5-dicarboxylate (PubChem CID 3714184) has the molecular formula C10H5N3O4-2 and a molecular weight of 231.17 g/mol. Its IUPAC name is 1-phenyltriazole-4,5-dicarboxylate.

Molecular Properties

Compound Name1-phenyltriazole-4,5-dicarboxylate
PubChem CID3714184
Molecular FormulaC10H5N3O4-2
Molecular Weight231.17 g/mol
Exact Mass231.03
IUPAC Name1-phenyltriazole-4,5-dicarboxylate
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)/p-2
InChIKeyDDHVZJQKNVXDNX-UHFFFAOYSA-L
XLogP-2.01
TPSA110.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 5-2.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-phenyltriazole-4,5-dicarboxylic acid
CID 555209
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-amino-N-benzyl-1-phenyltriazole-4-carboxamide
CID 17015753
1-benzyl-5-chlorotriazole-4-carboxylate
CID 5227563
5-amino-N-cyclohexyl-1-phenyltriazole-4-carboxamide
CID 6498288
5-ethyl-N,1-diphenyltriazole-4-carboxamide
CID 15944220
5-[(E)-2-(4-methylphenyl)ethenyl]-1-phenyltriazole-4-carboxylic acid
CID 82201380
2-methyl-1-(1-phenyl-5-propyltriazol-4-yl)propan-1-one
CID 118564531
5-amino-1-(4-fluorophenyl)-N-methyl-N-phenyltriazole-4-carboxamide
CID 27266266
dimethyl 1-(4-bromophenyl)triazole-4,5-dicarboxylate
CID 7184652

Frequently Asked Questions

What is the IUPAC name of 1-phenyltriazole-4,5-dicarboxylate?
The IUPAC name of 1-phenyltriazole-4,5-dicarboxylate (CID 3714184) is 1-phenyltriazole-4,5-dicarboxylate.
What is the SMILES notation for 1-phenyltriazole-4,5-dicarboxylate?
The canonical SMILES for 1-phenyltriazole-4,5-dicarboxylate is O=C([O-])c1nnn(-c2ccccc2)c1C(=O)[O-].
What is the InChIKey of 1-phenyltriazole-4,5-dicarboxylate?
The InChIKey is DDHVZJQKNVXDNX-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 1-phenyltriazole-4,5-dicarboxylate?
1-phenyltriazole-4,5-dicarboxylate has a molecular weight of 231.17 g/mol, XLogP of -2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyltriazole-4,5-dicarboxylate is sourced from PubChem (CID 3714184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).