1-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid

C10H7Cl2N3O2 — CID 4527956

IUPAC1-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCc1nc(C(=O)O)nn1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)8-4-6(11)2-3-7(8)12/h2-4H,1H3,(H,16,17)
InChIKeyRGTMBPMKMXREPX-UHFFFAOYSA-N
MW272.09 g/mol
LogP2.58
Rot. Bonds2

About 1-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid

1-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 4527956) has the molecular formula C10H7Cl2N3O2 and a molecular weight of 272.09 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
PubChem CID4527956
Molecular FormulaC10H7Cl2N3O2
Molecular Weight272.09 g/mol
Exact Mass270.99
IUPAC Name1-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCc1nc(C(=O)O)nn1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)8-4-6(11)2-3-7(8)12/h2-4H,1H3,(H,16,17)
InChIKeyRGTMBPMKMXREPX-UHFFFAOYSA-N
XLogP2.58
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.09
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid (CID 4527956) is 1-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid is Cc1nc(C(=O)O)nn1-c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is RGTMBPMKMXREPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)8-4-6(11)2-3-7(8)12/h2-4H,1H3,(H,16,17).
What are the key properties of 1-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
1-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 272.09 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 4527956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).