2-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid

C20H15N3O2 — CID 85468802

IUPAC2-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid
SMILESCn1nc2cc(-c3ccc(-c4ccccc4)cc3)cc(C(=O)O)c2n1
InChIInChI=1S/C20H15N3O2/c1-23-21-18-12-16(11-17(20(24)25)19(18)22-23)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-12H,1H3,(H,24,25)
InChIKeyMSFGXCJIQKRJKM-UHFFFAOYSA-N
MW329.36 g/mol
LogP4.00
Rot. Bonds3

About 2-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid

2-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid (PubChem CID 85468802) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid
PubChem CID85468802
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Name2-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid
SMILESCn1nc2cc(-c3ccc(-c4ccccc4)cc3)cc(C(=O)O)c2n1
InChIInChI=1S/C20H15N3O2/c1-23-21-18-12-16(11-17(20(24)25)19(18)22-23)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-12H,1H3,(H,24,25)
InChIKeyMSFGXCJIQKRJKM-UHFFFAOYSA-N
XLogP4.00
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-(2'-methyl-[1,1'-biphenyl]-4-yl)-1H-benzo[d][1,2,3]triazole-7-carboxylic acid
CID 77461001
1-methyl-5-(2,3,5,6-tetrafluoro-[1,1''-biphenyl]-4-yl)-1H-benzo[d][1,2,3]triazole-7-carboxylic acid
CID 85468971
2-methyl-6-(2,3,5,6-tetrafluoro-[1,1''-biphenyl]-4-yl)-2H-benzo[d][1,2,3]triazole-4-carboxylic acid
CID 85468975
1-methyl-5-(2,3,5,6-tetrafluoro-3''-(piperidin-1-ylmethyl)-[1,1''-biphenyl]-4-yl)-1H-benzo[d][1,2,3]triazole-7-carboxylic acid.2,2,2-trifluoroacetic acid
CID 85469071
1-methyl-5-(2,3,5,6-tetrafluoro-3''-((isopropylamino)methyl)-[1,1''-biphenyl]-4-yl)-1H-benzo[d][1,2,3]triazole-7-carboxylic acid
CID 85469123
2-methyl-6-(2,3,5,6-tetrafluoro-3''-(piperidin-1-ylmethyl)-[1,1''-biphenyl]-4-yl)-2H-benzo[d][1,2,3]triazole-4-carboxylic acid
CID 85469125
2-methyl-6-(2,3,5,6-tetrafluoro-3''-(morpholinomethyl)-[1,1''-biphenyl]-4-yl)-2H-benzo[d][1,2,3]triazole-4-carboxylic acid; and
CID 85469126
6-[4-[3-[(Dimethylamino)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-methylbenzotriazole-4-carboxylic acid
CID 85469127
1-methyl-5-(2,3,5,6-tetrafluoro-3''-((4-methylpiperazin-1-yl)methyl)-[1,1''-biphenyl]-4-yl)-1H-benzo[d][1,2,3]triazole-7-carboxylic acid
CID 85469073
1-methyl-5-(2,3,5,6-tetrafluoro-3''-((methylamino)methyl)-[1,1''-biphenyl]-4-yl)-1H-benzo[d][1,2,3]triazole-7-carboxylic acid
CID 85469124
5-([1,1''-biphenyl]-4-yl)-1-methyl-1H-benzo[d][1,2,3]triazole-7-carboxylic acid
CID 85468801
2-methyl-6-(2''-methyl-[1,1''-biphenyl]-4-yl)-2H-benzo[d][1,2,3]triazole-4-carboxylic acid
CID 85468863

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 2-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid (CID 85468802) is 2-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid is Cn1nc2cc(-c3ccc(-c4ccccc4)cc3)cc(C(=O)O)c2n1.
What is the InChIKey of 2-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid?
The InChIKey is MSFGXCJIQKRJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2/c1-23-21-18-12-16(11-17(20(24)25)19(18)22-23)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-12H,1H3,(H,24,25).
What are the key properties of 2-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid?
2-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid has a molecular weight of 329.36 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-phenylphenyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 85468802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).