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

C10H8ClN3O2 — CID 83824543

IUPAC1-[(4-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C10H8ClN3O2/c11-8-3-1-7(2-4-8)5-14-6-12-9(13-14)10(15)16/h1-4,6H,5H2,(H,15,16)
InChIKeyPPEJIWUDMXDUNO-UHFFFAOYSA-N
MW237.65 g/mol
LogP1.68
Rot. Bonds3

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

1-[(4-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid (PubChem CID 83824543) has the molecular formula C10H8ClN3O2 and a molecular weight of 237.65 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid
PubChem CID83824543
Molecular FormulaC10H8ClN3O2
Molecular Weight237.65 g/mol
Exact Mass237.03
IUPAC Name1-[(4-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C10H8ClN3O2/c11-8-3-1-7(2-4-8)5-14-6-12-9(13-14)10(15)16/h1-4,6H,5H2,(H,15,16)
InChIKeyPPEJIWUDMXDUNO-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-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxylic acid
CID 164835673
lithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate
CID 160666865
1-[(4-chlorophenyl)methyl]-3-methyl-1,2,4-triazole
CID 174891258
methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole
CID 973667
methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78955711
1-(3,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylic acid
CID 164644248
2-[(4-chlorophenyl)methyl]indazole-6-carboxylic acid
CID 176884945
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771811
2-[(4-chlorophenyl)methyl]indazole-7-carboxylic acid
CID 58125299
1-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]ethanamine
CID 105359722
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methoxypropanamide
CID 71979884

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid (CID 83824543) is 1-[(4-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid is O=C(O)c1ncn(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid?
The InChIKey is PPEJIWUDMXDUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2/c11-8-3-1-7(2-4-8)5-14-6-12-9(13-14)10(15)16/h1-4,6H,5H2,(H,15,16).
What are the key properties of 1-[(4-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid?
1-[(4-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 1-[(4-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 83824543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).