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

C10H7BrClN3O2 — CID 102604866

IUPAC1-(4-bromo-3-chlorophenyl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1ccc(Br)c(Cl)c1
InChIInChI=1S/C10H7BrClN3O2/c1-5-9(10(16)17)13-14-15(5)6-2-3-7(11)8(12)4-6/h2-4H,1H3,(H,16,17)
InChIKeyNTWZWDZQZFNUJO-UHFFFAOYSA-N
MW316.54 g/mol
LogP2.69
Rot. Bonds2

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

1-(4-bromo-3-chlorophenyl)-5-methyltriazole-4-carboxylic acid (PubChem CID 102604866) has the molecular formula C10H7BrClN3O2 and a molecular weight of 316.54 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-5-methyltriazole-4-carboxylic acid
PubChem CID102604866
Molecular FormulaC10H7BrClN3O2
Molecular Weight316.54 g/mol
Exact Mass314.94
IUPAC Name1-(4-bromo-3-chlorophenyl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1ccc(Br)c(Cl)c1
InChIInChI=1S/C10H7BrClN3O2/c1-5-9(10(16)17)13-14-15(5)6-2-3-7(11)8(12)4-6/h2-4H,1H3,(H,16,17)
InChIKeyNTWZWDZQZFNUJO-UHFFFAOYSA-N
XLogP2.69
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.54
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 82198923
1-(2,5-dibromophenyl)-5-methyltriazole-4-carboxylic acid
CID 54955788
1-(4-bromo-3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 107613689
1-(3-bromo-5-methylphenyl)-5-methyltriazole-4-carboxylic acid
CID 107584184
1-(1,3-benzothiazol-6-yl)-5-methyltriazole-4-carboxylic acid
CID 114003282
1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid
CID 43325015
5-methyl-1-pyrimidin-5-yltriazole-4-carboxylic acid
CID 107588961
5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
CID 43381114
benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742914
1-(3-chloro-4-methylphenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 7184921
5-methyl-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid
CID 56828976
5-methyl-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
CID 82200952

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-5-methyltriazole-4-carboxylic acid (CID 102604866) is 1-(4-bromo-3-chlorophenyl)-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1-c1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-5-methyltriazole-4-carboxylic acid?
The InChIKey is NTWZWDZQZFNUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClN3O2/c1-5-9(10(16)17)13-14-15(5)6-2-3-7(11)8(12)4-6/h2-4H,1H3,(H,16,17).
What are the key properties of 1-(4-bromo-3-chlorophenyl)-5-methyltriazole-4-carboxylic acid?
1-(4-bromo-3-chlorophenyl)-5-methyltriazole-4-carboxylic acid has a molecular weight of 316.54 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 102604866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).