1-(2-carboxypropan-2-yl)-5-(3-methylphenyl)triazole-4-carboxylic acid

C14H15N3O4 — CID 82211907

IUPAC1-(2-carboxypropan-2-yl)-5-(3-methylphenyl)triazole-4-carboxylic acid
SMILESCc1cccc(-c2c(C(=O)O)nnn2C(C)(C)C(=O)O)c1
InChIInChI=1S/C14H15N3O4/c1-8-5-4-6-9(7-8)11-10(12(18)19)15-16-17(11)14(2,3)13(20)21/h4-7H,1-3H3,(H,18,19)(H,20,21)
InChIKeyFWJFHBPCKGPLQC-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.77
Rot. Bonds4

About 1-(2-carboxypropan-2-yl)-5-(3-methylphenyl)triazole-4-carboxylic acid

1-(2-carboxypropan-2-yl)-5-(3-methylphenyl)triazole-4-carboxylic acid (PubChem CID 82211907) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-(2-carboxypropan-2-yl)-5-(3-methylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-carboxypropan-2-yl)-5-(3-methylphenyl)triazole-4-carboxylic acid
PubChem CID82211907
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name1-(2-carboxypropan-2-yl)-5-(3-methylphenyl)triazole-4-carboxylic acid
SMILESCc1cccc(-c2c(C(=O)O)nnn2C(C)(C)C(=O)O)c1
InChIInChI=1S/C14H15N3O4/c1-8-5-4-6-9(7-8)11-10(12(18)19)15-16-17(11)14(2,3)13(20)21/h4-7H,1-3H3,(H,18,19)(H,20,21)
InChIKeyFWJFHBPCKGPLQC-UHFFFAOYSA-N
XLogP1.77
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940424
1-(2,4-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940423
1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 56769199
2-methyl-2-(5-phenyltetrazol-1-yl)propanoic acid
CID 15007312
2-methyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-1-yl]propanoic acid
CID 66041204
5-(3-chlorophenyl)-1-methyltriazole-4-carboxylic acid
CID 82207586
1-(2,5-dimethylphenyl)-5-phenyltriazole-4-carboxylic acid
CID 82201268
2-[5-[3-(dimethylamino)phenyl]tetrazol-1-yl]-2-methylpropanoic acid
CID 66042002
1-(2-carboxypropan-2-yl)-5-(trichloromethyl)triazole-4-carboxylic acid
CID 94946438
5-(3-aminophenyl)-1-(1-carboxyethyl)triazole-4-carboxylic acid
CID 82202489
5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid
CID 82207563
5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid
CID 94942437

Frequently Asked Questions

What is the IUPAC name of 1-(2-carboxypropan-2-yl)-5-(3-methylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-carboxypropan-2-yl)-5-(3-methylphenyl)triazole-4-carboxylic acid (CID 82211907) is 1-(2-carboxypropan-2-yl)-5-(3-methylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-carboxypropan-2-yl)-5-(3-methylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-carboxypropan-2-yl)-5-(3-methylphenyl)triazole-4-carboxylic acid is Cc1cccc(-c2c(C(=O)O)nnn2C(C)(C)C(=O)O)c1.
What is the InChIKey of 1-(2-carboxypropan-2-yl)-5-(3-methylphenyl)triazole-4-carboxylic acid?
The InChIKey is FWJFHBPCKGPLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-8-5-4-6-9(7-8)11-10(12(18)19)15-16-17(11)14(2,3)13(20)21/h4-7H,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 1-(2-carboxypropan-2-yl)-5-(3-methylphenyl)triazole-4-carboxylic acid?
1-(2-carboxypropan-2-yl)-5-(3-methylphenyl)triazole-4-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carboxypropan-2-yl)-5-(3-methylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82211907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).