3-methyl-6-[4-(2-methylphenyl)phenyl]benzotriazole-4-carboxylic acid

C21H17N3O2 — CID 77461001

IUPAC3-methyl-6-[4-(2-methylphenyl)phenyl]benzotriazole-4-carboxylic acid
SMILESCc1ccccc1-c1ccc(-c2cc(C(=O)O)c3c(c2)nnn3C)cc1
InChIInChI=1S/C21H17N3O2/c1-13-5-3-4-6-17(13)15-9-7-14(8-10-15)16-11-18(21(25)26)20-19(12-16)22-23-24(20)2/h3-12H,1-2H3,(H,25,26)
InChIKeyGSBZRCGZLMBSNY-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.31
Rot. Bonds3

About 3-methyl-6-[4-(2-methylphenyl)phenyl]benzotriazole-4-carboxylic acid

3-methyl-6-[4-(2-methylphenyl)phenyl]benzotriazole-4-carboxylic acid (PubChem CID 77461001) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 3-methyl-6-[4-(2-methylphenyl)phenyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-6-[4-(2-methylphenyl)phenyl]benzotriazole-4-carboxylic acid
PubChem CID77461001
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name3-methyl-6-[4-(2-methylphenyl)phenyl]benzotriazole-4-carboxylic acid
SMILESCc1ccccc1-c1ccc(-c2cc(C(=O)O)c3c(c2)nnn3C)cc1
InChIInChI=1S/C21H17N3O2/c1-13-5-3-4-6-17(13)15-9-7-14(8-10-15)16-11-18(21(25)26)20-19(12-16)22-23-24(20)2/h3-12H,1-2H3,(H,25,26)
InChIKeyGSBZRCGZLMBSNY-UHFFFAOYSA-N
XLogP4.31
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[4-(2-methylphenyl)phenyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 3-methyl-6-[4-(2-methylphenyl)phenyl]benzotriazole-4-carboxylic acid (CID 77461001) is 3-methyl-6-[4-(2-methylphenyl)phenyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-6-[4-(2-methylphenyl)phenyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-6-[4-(2-methylphenyl)phenyl]benzotriazole-4-carboxylic acid is Cc1ccccc1-c1ccc(-c2cc(C(=O)O)c3c(c2)nnn3C)cc1.
What is the InChIKey of 3-methyl-6-[4-(2-methylphenyl)phenyl]benzotriazole-4-carboxylic acid?
The InChIKey is GSBZRCGZLMBSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c1-13-5-3-4-6-17(13)15-9-7-14(8-10-15)16-11-18(21(25)26)20-19(12-16)22-23-24(20)2/h3-12H,1-2H3,(H,25,26).
What are the key properties of 3-methyl-6-[4-(2-methylphenyl)phenyl]benzotriazole-4-carboxylic acid?
3-methyl-6-[4-(2-methylphenyl)phenyl]benzotriazole-4-carboxylic acid has a molecular weight of 343.39 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[4-(2-methylphenyl)phenyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 77461001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).