5-(3-chlorophenyl)-1-methyltriazole-4-carboxylic acid

C10H8ClN3O2 — CID 82207586

IUPAC5-(3-chlorophenyl)-1-methyltriazole-4-carboxylic acid
SMILESCn1nnc(C(=O)O)c1-c1cccc(Cl)c1
InChIInChI=1S/C10H8ClN3O2/c1-14-9(8(10(15)16)12-13-14)6-3-2-4-7(11)5-6/h2-5H,1H3,(H,15,16)
InChIKeyBGJQYLONCSCUQH-UHFFFAOYSA-N
MW237.65 g/mol
LogP1.83
Rot. Bonds2

About 5-(3-chlorophenyl)-1-methyltriazole-4-carboxylic acid

5-(3-chlorophenyl)-1-methyltriazole-4-carboxylic acid (PubChem CID 82207586) has the molecular formula C10H8ClN3O2 and a molecular weight of 237.65 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-1-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-chlorophenyl)-1-methyltriazole-4-carboxylic acid
PubChem CID82207586
Molecular FormulaC10H8ClN3O2
Molecular Weight237.65 g/mol
Exact Mass237.03
IUPAC Name5-(3-chlorophenyl)-1-methyltriazole-4-carboxylic acid
SMILESCn1nnc(C(=O)O)c1-c1cccc(Cl)c1
InChIInChI=1S/C10H8ClN3O2/c1-14-9(8(10(15)16)12-13-14)6-3-2-4-7(11)5-6/h2-5H,1H3,(H,15,16)
InChIKeyBGJQYLONCSCUQH-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid
CID 82207563
1-(3-bromophenyl)-5-(3-chlorophenyl)triazole-4-carboxylic acid
CID 112707644
5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
CID 56768773
1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 56769199
1-[(3-bromophenyl)methyl]-5-(3-chlorophenyl)triazole-4-carboxylic acid
CID 56769105
1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carboxylic acid
CID 94940403
5-(4-chlorophenyl)-1-methyltriazole-4-carboxamide;ethane
CID 142869035
5-(3-chlorophenyl)-2-methyl-1,2,4-triazole-3-carboxylic acid
CID 83897712
3-(3-chlorophenyl)-1-methylpyrazole-4-carboxylic acid
CID 43141384
(E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 69209104
3-(3-chlorophenyl)-1,5-dimethylpyrazole-4-carboxylic acid
CID 122619967
1-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 56769041

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-1-methyltriazole-4-carboxylic acid?
The IUPAC name of 5-(3-chlorophenyl)-1-methyltriazole-4-carboxylic acid (CID 82207586) is 5-(3-chlorophenyl)-1-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-chlorophenyl)-1-methyltriazole-4-carboxylic acid?
The canonical SMILES for 5-(3-chlorophenyl)-1-methyltriazole-4-carboxylic acid is Cn1nnc(C(=O)O)c1-c1cccc(Cl)c1.
What is the InChIKey of 5-(3-chlorophenyl)-1-methyltriazole-4-carboxylic acid?
The InChIKey is BGJQYLONCSCUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2/c1-14-9(8(10(15)16)12-13-14)6-3-2-4-7(11)5-6/h2-5H,1H3,(H,15,16).
What are the key properties of 5-(3-chlorophenyl)-1-methyltriazole-4-carboxylic acid?
5-(3-chlorophenyl)-1-methyltriazole-4-carboxylic acid has a molecular weight of 237.65 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-1-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 82207586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).