5-chloro-1-(3-methylphenyl)triazole-4-carboxylic acid

C10H8ClN3O2 — CID 84700386

IUPAC5-chloro-1-(3-methylphenyl)triazole-4-carboxylic acid
SMILESCc1cccc(-n2nnc(C(=O)O)c2Cl)c1
InChIInChI=1S/C10H8ClN3O2/c1-6-3-2-4-7(5-6)14-9(11)8(10(15)16)12-13-14/h2-5H,1H3,(H,15,16)
InChIKeyLBTKPLRTPCPSHN-UHFFFAOYSA-N
MW237.65 g/mol
LogP1.93
Rot. Bonds2

About 5-chloro-1-(3-methylphenyl)triazole-4-carboxylic acid

5-chloro-1-(3-methylphenyl)triazole-4-carboxylic acid (PubChem CID 84700386) has the molecular formula C10H8ClN3O2 and a molecular weight of 237.65 g/mol. Its IUPAC name is 5-chloro-1-(3-methylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-(3-methylphenyl)triazole-4-carboxylic acid
PubChem CID84700386
Molecular FormulaC10H8ClN3O2
Molecular Weight237.65 g/mol
Exact Mass237.03
IUPAC Name5-chloro-1-(3-methylphenyl)triazole-4-carboxylic acid
SMILESCc1cccc(-n2nnc(C(=O)O)c2Cl)c1
InChIInChI=1S/C10H8ClN3O2/c1-6-3-2-4-7(5-6)14-9(11)8(10(15)16)12-13-14/h2-5H,1H3,(H,15,16)
InChIKeyLBTKPLRTPCPSHN-UHFFFAOYSA-N
XLogP1.93
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-butyl-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 82201038
1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid
CID 82201376
1-(3-methylphenyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 50945152
5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
CID 102544050
1-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940424
5-(2-methoxyphenyl)-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940466
1-(3-methylphenyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid
CID 82201222
methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate
CID 4912897
1-(2,4-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940423
5-amino-N-benzyl-1-(3-methylphenyl)triazole-4-carboxamide
CID 3238804
(2R)-3-methyl-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]butanoic acid
CID 119368322
5-methyl-1-(3-methylphenyl)pyrazole-3-carboxylic acid
CID 22831928

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(3-methylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-chloro-1-(3-methylphenyl)triazole-4-carboxylic acid (CID 84700386) is 5-chloro-1-(3-methylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-1-(3-methylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-1-(3-methylphenyl)triazole-4-carboxylic acid is Cc1cccc(-n2nnc(C(=O)O)c2Cl)c1.
What is the InChIKey of 5-chloro-1-(3-methylphenyl)triazole-4-carboxylic acid?
The InChIKey is LBTKPLRTPCPSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2/c1-6-3-2-4-7(5-6)14-9(11)8(10(15)16)12-13-14/h2-5H,1H3,(H,15,16).
What are the key properties of 5-chloro-1-(3-methylphenyl)triazole-4-carboxylic acid?
5-chloro-1-(3-methylphenyl)triazole-4-carboxylic acid has a molecular weight of 237.65 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3-methylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 84700386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).