1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid

C12H11N3O4 — CID 82202327

IUPAC1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)nnn2CC(=O)O)cc1
InChIInChI=1S/C12H11N3O4/c1-7-2-4-8(5-3-7)11-10(12(18)19)13-14-15(11)6-9(16)17/h2-5H,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyNZCYXRKQRCUHHG-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.04
Rot. Bonds4

About 1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid

1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid (PubChem CID 82202327) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
PubChem CID82202327
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)nnn2CC(=O)O)cc1
InChIInChI=1S/C12H11N3O4/c1-7-2-4-8(5-3-7)11-10(12(18)19)13-14-15(11)6-9(16)17/h2-5H,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyNZCYXRKQRCUHHG-UHFFFAOYSA-N
XLogP1.04
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82206322
2-(4-acetyl-5-phenyltriazol-1-yl)acetic acid
CID 82202879
1-[(2,4-dimethylphenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 56769168
1-[2-(dimethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644342
1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82207145
1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 82210601
1-[2-(ethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644310
1-[(4-bromo-2-fluorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 56769183
5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204834
1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202307
1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82209012
5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid
CID 94942437

Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid (CID 82202327) is 1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid is Cc1ccc(-c2c(C(=O)O)nnn2CC(=O)O)cc1.
What is the InChIKey of 1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid?
The InChIKey is NZCYXRKQRCUHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-7-2-4-8(5-3-7)11-10(12(18)19)13-14-15(11)6-9(16)17/h2-5H,6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid?
1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid has a molecular weight of 261.24 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82202327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).