1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carboxylic acid

C17H14ClN3O2 — CID 56769199

IUPAC1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carboxylic acid
SMILESCc1cccc(-c2c(C(=O)O)nnn2Cc2cccc(Cl)c2)c1
InChIInChI=1S/C17H14ClN3O2/c1-11-4-2-6-13(8-11)16-15(17(22)23)19-20-21(16)10-12-5-3-7-14(18)9-12/h2-9H,10H2,1H3,(H,22,23)
InChIKeyYWPQTEIHNDTDJN-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.65
Rot. Bonds4

About 1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carboxylic acid

1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carboxylic acid (PubChem CID 56769199) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carboxylic acid
PubChem CID56769199
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carboxylic acid
SMILESCc1cccc(-c2c(C(=O)O)nnn2Cc2cccc(Cl)c2)c1
InChIInChI=1S/C17H14ClN3O2/c1-11-4-2-6-13(8-11)16-15(17(22)23)19-20-21(16)10-12-5-3-7-14(18)9-12/h2-9H,10H2,1H3,(H,22,23)
InChIKeyYWPQTEIHNDTDJN-UHFFFAOYSA-N
XLogP3.65
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-bromophenyl)methyl]-5-(3-chlorophenyl)triazole-4-carboxylic acid
CID 56769105
1-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 56769041
[1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazol-4-yl]methanol
CID 94943378
5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
CID 102544050
5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid
CID 94942437
1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid
CID 94942456
carbon monoxide;[[1-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]-ethoxymethylidene]tungsten
CID 135003481
1-[(3-bromophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56769060
5-(3-chlorophenyl)-1-methyltriazole-4-carboxylic acid
CID 82207586
methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 59583410
2-[(3-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82297625
1-[(4-chlorophenyl)methyl]-5-(3,5-difluorophenyl)triazole-4-carboxylic acid
CID 56769224

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carboxylic acid (CID 56769199) is 1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carboxylic acid is Cc1cccc(-c2c(C(=O)O)nnn2Cc2cccc(Cl)c2)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carboxylic acid?
The InChIKey is YWPQTEIHNDTDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c1-11-4-2-6-13(8-11)16-15(17(22)23)19-20-21(16)10-12-5-3-7-14(18)9-12/h2-9H,10H2,1H3,(H,22,23).
What are the key properties of 1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carboxylic acid?
1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carboxylic acid has a molecular weight of 327.77 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 56769199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).