1-[carboxy(phenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid

C14H15N3O4 — CID 82204259

IUPAC1-[carboxy(phenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1C(C(=O)O)c1ccccc1
InChIInChI=1S/C14H15N3O4/c1-8(2)11-10(13(18)19)15-16-17(11)12(14(20)21)9-6-4-3-5-7-9/h3-8,12H,1-2H3,(H,18,19)(H,20,21)
InChIKeyHMGJGRVNOWECDR-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.77
Rot. Bonds5

About 1-[carboxy(phenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid

1-[carboxy(phenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 82204259) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-[carboxy(phenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[carboxy(phenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID82204259
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name1-[carboxy(phenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1C(C(=O)O)c1ccccc1
InChIInChI=1S/C14H15N3O4/c1-8(2)11-10(13(18)19)15-16-17(11)12(14(20)21)9-6-4-3-5-7-9/h3-8,12H,1-2H3,(H,18,19)(H,20,21)
InChIKeyHMGJGRVNOWECDR-UHFFFAOYSA-N
XLogP1.77
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[carboxy(phenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82204262
ethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105215
3-[carboxy(phenyl)methyl]triazole-4-carboxylic acid
CID 82212019
5-(2-methylpropyl)-1-(1-phenylethyl)triazole-4-carboxylic acid
CID 82206153
1-(2,6-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43325155
1-(1-carboxyethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82202367
1-ethyl-5-propan-2-yltriazole-4-carboxylic acid
CID 62061254
1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43325066
1-[2-(2-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82194591
1-(3-carboxy-2-methyl-5-phenylphenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 174629160
1-[1-oxo-1-(pentylamino)propan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62054362
1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62059162

Frequently Asked Questions

What is the IUPAC name of 1-[carboxy(phenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[carboxy(phenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid (CID 82204259) is 1-[carboxy(phenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[carboxy(phenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[carboxy(phenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nnn1C(C(=O)O)c1ccccc1.
What is the InChIKey of 1-[carboxy(phenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is HMGJGRVNOWECDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-8(2)11-10(13(18)19)15-16-17(11)12(14(20)21)9-6-4-3-5-7-9/h3-8,12H,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 1-[carboxy(phenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
1-[carboxy(phenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 1.77, 5 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-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 82204259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).