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

C10H7Cl2N3O2 — CID 43652270

IUPAC1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCc1nc(C(=O)O)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)6-2-3-7(11)8(12)4-6/h2-4H,1H3,(H,16,17)
InChIKeyMMBGCZCZUJRBPG-UHFFFAOYSA-N
MW272.09 g/mol
LogP2.58
Rot. Bonds2

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

1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 43652270) has the molecular formula C10H7Cl2N3O2 and a molecular weight of 272.09 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
PubChem CID43652270
Molecular FormulaC10H7Cl2N3O2
Molecular Weight272.09 g/mol
Exact Mass270.99
IUPAC Name1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCc1nc(C(=O)O)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)6-2-3-7(11)8(12)4-6/h2-4H,1H3,(H,16,17)
InChIKeyMMBGCZCZUJRBPG-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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Related Compounds

5-amino-1-(3-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 116817608
1-(3-hydroxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 115031139
1-(4-tert-butylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43652230
1-(3-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43652213
1-(2-chloro-4,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 83087536
2-(3,4-dichlorophenyl)-6-methyl-3-oxopyridazine-4-carboxylic acid
CID 97058328
2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylethanamine;oxalic acid
CID 24952020
1-(3,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carbonyl chloride;oxalyl dichloride
CID 87609850
1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone
CID 34839657
1-(5-bromo-2-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43806727
1-(2-bromo-5-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 82766112
1-[3-chloro-5-[2-(dimethylamino)ethyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-[3-chloro-5-[(dimethylamino)methyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-(3-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 161436683

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid (CID 43652270) is 1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid is Cc1nc(C(=O)O)nn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is MMBGCZCZUJRBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)6-2-3-7(11)8(12)4-6/h2-4H,1H3,(H,16,17).
What are the key properties of 1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
1-(3,4-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-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43652270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).