4-[(3-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid

C10H8ClN3O2 — CID 83897709

IUPAC4-[(3-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1nncn1Cc1cccc(Cl)c1
InChIInChI=1S/C10H8ClN3O2/c11-8-3-1-2-7(4-8)5-14-6-12-13-9(14)10(15)16/h1-4,6H,5H2,(H,15,16)
InChIKeyUSHRULUKHWTQHK-UHFFFAOYSA-N
MW237.65 g/mol
LogP1.68
Rot. Bonds3

About 4-[(3-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid

4-[(3-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid (PubChem CID 83897709) has the molecular formula C10H8ClN3O2 and a molecular weight of 237.65 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid
PubChem CID83897709
Molecular FormulaC10H8ClN3O2
Molecular Weight237.65 g/mol
Exact Mass237.03
IUPAC Name4-[(3-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1nncn1Cc1cccc(Cl)c1
InChIInChI=1S/C10H8ClN3O2/c11-8-3-1-2-7(4-8)5-14-6-12-13-9(14)10(15)16/h1-4,6H,5H2,(H,15,16)
InChIKeyUSHRULUKHWTQHK-UHFFFAOYSA-N
XLogP1.68
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-chlorophenyl)methyl]imidazole-4,5-dicarboxamide
CID 122517687
ethyl 4-benzyl-1,2,4-triazole-3-carboxylate
CID 172839532
5-amino-1-[(3-chlorophenyl)methyl]pyrazole-3-carboxylic acid
CID 82589276
5-chloro-1-[(3-chlorophenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 2764356
2-[(3-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82297625
1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542
4-benzyl-3-chloro-1,2,4-triazole
CID 63384679
3-tert-butyl-1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid
CID 63278823
1-[(3-chlorophenyl)methyl]-3-nitropyrazole-5-carboxylic acid
CID 53396775
1-[(3-chlorophenyl)methyl]-2-iodoimidazole
CID 131631931
1-[(3-chlorophenyl)methyl]-4,5-dimethylimidazole
CID 115624826
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid (CID 83897709) is 4-[(3-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid is O=C(O)c1nncn1Cc1cccc(Cl)c1.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid?
The InChIKey is USHRULUKHWTQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2/c11-8-3-1-2-7(4-8)5-14-6-12-13-9(14)10(15)16/h1-4,6H,5H2,(H,15,16).
What are the key properties of 4-[(3-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid?
4-[(3-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid has a molecular weight of 237.65 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 83897709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).