3-[(6-methyl-3-pyridinyl)methyl]benzotriazole-5-carboxylic acid

C14H12N4O2 — CID 82784418

IUPAC3-[(6-methyl-3-pyridinyl)methyl]benzotriazole-5-carboxylic acid
SMILESCc1ccc(Cn2nnc3ccc(C(=O)O)cc32)cn1
InChIInChI=1S/C14H12N4O2/c1-9-2-3-10(7-15-9)8-18-13-6-11(14(19)20)4-5-12(13)16-17-18/h2-7H,8H2,1H3,(H,19,20)
InChIKeyOSXRQQVMRNPQSM-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.88
Rot. Bonds3

About 3-[(6-methyl-3-pyridinyl)methyl]benzotriazole-5-carboxylic acid

3-[(6-methyl-3-pyridinyl)methyl]benzotriazole-5-carboxylic acid (PubChem CID 82784418) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-[(6-methyl-3-pyridinyl)methyl]benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(6-methyl-3-pyridinyl)methyl]benzotriazole-5-carboxylic acid
PubChem CID82784418
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name3-[(6-methyl-3-pyridinyl)methyl]benzotriazole-5-carboxylic acid
SMILESCc1ccc(Cn2nnc3ccc(C(=O)O)cc32)cn1
InChIInChI=1S/C14H12N4O2/c1-9-2-3-10(7-15-9)8-18-13-6-11(14(19)20)4-5-12(13)16-17-18/h2-7H,8H2,1H3,(H,19,20)
InChIKeyOSXRQQVMRNPQSM-UHFFFAOYSA-N
XLogP1.88
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,4-difluorophenyl)methyl]benzotriazole-5-carboxylic acid
CID 82770777
3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid
CID 106373275
3-(2-methylpropyl)benzotriazole-5-carboxylic acid
CID 82784677
4-[(5,6-dichlorobenzotriazol-1-yl)methyl]benzoic acid
CID 94750680
3-(1,2-oxazol-5-ylmethyl)benzotriazole-5-carboxylic acid
CID 114186337
3-[(2-bromophenyl)methyl]benzotriazole-5-carboxylic acid
CID 82784064
3-(2-phenylpropyl)benzotriazole-5-carboxylic acid
CID 104591637
3-(2,3,3-trimethylbutyl)benzotriazole-5-carboxylic acid
CID 83143303
3-[(4-bromothiophen-2-yl)methyl]benzotriazole-5-carboxylic acid
CID 82784629
3-(2-methyl-2-methylsulfonylpropyl)benzotriazole-5-carboxylic acid
CID 82784076
3-[3-(dimethylamino)propyl]benzotriazole-5-carboxylic acid
CID 82784475
3-[3-oxo-3-(propylamino)propyl]benzotriazole-5-carboxylic acid
CID 82784141

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-3-pyridinyl)methyl]benzotriazole-5-carboxylic acid?
The IUPAC name of 3-[(6-methyl-3-pyridinyl)methyl]benzotriazole-5-carboxylic acid (CID 82784418) is 3-[(6-methyl-3-pyridinyl)methyl]benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-[(6-methyl-3-pyridinyl)methyl]benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-[(6-methyl-3-pyridinyl)methyl]benzotriazole-5-carboxylic acid is Cc1ccc(Cn2nnc3ccc(C(=O)O)cc32)cn1.
What is the InChIKey of 3-[(6-methyl-3-pyridinyl)methyl]benzotriazole-5-carboxylic acid?
The InChIKey is OSXRQQVMRNPQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-9-2-3-10(7-15-9)8-18-13-6-11(14(19)20)4-5-12(13)16-17-18/h2-7H,8H2,1H3,(H,19,20).
What are the key properties of 3-[(6-methyl-3-pyridinyl)methyl]benzotriazole-5-carboxylic acid?
3-[(6-methyl-3-pyridinyl)methyl]benzotriazole-5-carboxylic acid has a molecular weight of 268.28 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-3-pyridinyl)methyl]benzotriazole-5-carboxylic acid is sourced from PubChem (CID 82784418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).