1-[carboxy(phenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid

C15H17N3O4 — CID 82204262

IUPAC1-[carboxy(phenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)nnn1C(C(=O)O)c1ccccc1
InChIInChI=1S/C15H17N3O4/c1-9(2)8-11-12(14(19)20)16-17-18(11)13(15(21)22)10-6-4-3-5-7-10/h3-7,9,13H,8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyJIUPUSHLYFLQMO-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.85
Rot. Bonds6

About 1-[carboxy(phenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid

1-[carboxy(phenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid (PubChem CID 82204262) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 1-[carboxy(phenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[carboxy(phenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
PubChem CID82204262
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name1-[carboxy(phenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)nnn1C(C(=O)O)c1ccccc1
InChIInChI=1S/C15H17N3O4/c1-9(2)8-11-12(14(19)20)16-17-18(11)13(15(21)22)10-6-4-3-5-7-10/h3-7,9,13H,8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyJIUPUSHLYFLQMO-UHFFFAOYSA-N
XLogP1.85
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-methylpropyl)-1-(1-phenylethyl)triazole-4-carboxylic acid
CID 82206153
1-[carboxy(phenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82204259
1-(1-amino-1-oxobutan-2-yl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645561
5-(2-methylpropyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid
CID 102645615
1-(1-carboxyethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82202367
5-(2-methylpropyl)-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid
CID 102645761
1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645639
1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82202252
1-(3-amino-2-methyl-3-oxopropyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645494
1-[4-(2-methylpropoxy)phenyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 94940298
5-benzyl-1-(1-carboxypropyl)triazole-4-carboxylic acid
CID 82202358
5-(2-methylpropyl)-1-(2-pyridin-3-ylethyl)triazole-4-carboxylic acid
CID 102645727

Frequently Asked Questions

What is the IUPAC name of 1-[carboxy(phenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[carboxy(phenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid (CID 82204262) is 1-[carboxy(phenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[carboxy(phenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[carboxy(phenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid is CC(C)Cc1c(C(=O)O)nnn1C(C(=O)O)c1ccccc1.
What is the InChIKey of 1-[carboxy(phenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The InChIKey is JIUPUSHLYFLQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-9(2)8-11-12(14(19)20)16-17-18(11)13(15(21)22)10-6-4-3-5-7-10/h3-7,9,13H,8H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 1-[carboxy(phenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
1-[carboxy(phenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid has a molecular weight of 303.32 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[carboxy(phenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82204262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).