1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid

C18H17N3O2 — CID 94942456

IUPAC1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)nnn2Cc2ccccc2)cc1C
InChIInChI=1S/C18H17N3O2/c1-12-8-9-15(10-13(12)2)17-16(18(22)23)19-20-21(17)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyUAOYHPYURRFDOK-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.31
Rot. Bonds4

About 1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid

1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid (PubChem CID 94942456) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid
PubChem CID94942456
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)nnn2Cc2ccccc2)cc1C
InChIInChI=1S/C18H17N3O2/c1-12-8-9-15(10-13(12)2)17-16(18(22)23)19-20-21(17)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyUAOYHPYURRFDOK-UHFFFAOYSA-N
XLogP3.31
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carbonitrile
CID 82203066
5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid
CID 94942437
1-benzyl-5-(4-ethoxyphenyl)triazole-4-carboxylic acid
CID 114985462
1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 56769199
1-[(2,4-dimethylphenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 56769168
1-[(3-bromophenyl)methyl]-5-(3-chlorophenyl)triazole-4-carboxylic acid
CID 56769105
5-(3,4-dimethylphenyl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
CID 94940470
1-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 56769041
1-[(3-bromophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56769060
5-(difluoromethyl)-1-[(3,4-dimethylphenyl)methyl]triazole-4-carboxylic acid
CID 102644615
1-[(4-chlorophenyl)methyl]-5-(3,5-difluorophenyl)triazole-4-carboxylic acid
CID 56769224
5-(3,5-difluorophenyl)-1-[(3,5-difluorophenyl)methyl]triazole-4-carboxylic acid
CID 56769221

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid (CID 94942456) is 1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid is Cc1ccc(-c2c(C(=O)O)nnn2Cc2ccccc2)cc1C.
What is the InChIKey of 1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid?
The InChIKey is UAOYHPYURRFDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-12-8-9-15(10-13(12)2)17-16(18(22)23)19-20-21(17)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,22,23).
What are the key properties of 1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid?
1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 94942456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).