4-[(5,6-dichlorobenzotriazol-1-yl)methyl]benzoic acid

C14H9Cl2N3O2 — CID 94750680

IUPAC4-[(5,6-dichlorobenzotriazol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2nnc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C14H9Cl2N3O2/c15-10-5-12-13(6-11(10)16)19(18-17-12)7-8-1-3-9(4-2-8)14(20)21/h1-6H,7H2,(H,20,21)
InChIKeyQJDSFDHKXPGQSQ-UHFFFAOYSA-N
MW322.15 g/mol
LogP3.48
Rot. Bonds3

About 4-[(5,6-dichlorobenzotriazol-1-yl)methyl]benzoic acid

4-[(5,6-dichlorobenzotriazol-1-yl)methyl]benzoic acid (PubChem CID 94750680) has the molecular formula C14H9Cl2N3O2 and a molecular weight of 322.15 g/mol. Its IUPAC name is 4-[(5,6-dichlorobenzotriazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(5,6-dichlorobenzotriazol-1-yl)methyl]benzoic acid
PubChem CID94750680
Molecular FormulaC14H9Cl2N3O2
Molecular Weight322.15 g/mol
Exact Mass321.01
IUPAC Name4-[(5,6-dichlorobenzotriazol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2nnc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C14H9Cl2N3O2/c15-10-5-12-13(6-11(10)16)19(18-17-12)7-8-1-3-9(4-2-8)14(20)21/h1-6H,7H2,(H,20,21)
InChIKeyQJDSFDHKXPGQSQ-UHFFFAOYSA-N
XLogP3.48
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,4-difluorophenyl)methyl]benzotriazole-5-carboxylic acid
CID 82770777
3-[(6-methyl-3-pyridinyl)methyl]benzotriazole-5-carboxylic acid
CID 82784418
2-(5,6-dichlorobenzotriazol-1-yl)ethanol
CID 82147134
3-([1,3]dioxolo[4,5-f]benzotriazol-1-ylmethyl)benzoic acid
CID 82146561
N-ethyl-1-[(4-fluorophenyl)methyl]benzotriazole-5-carboxamide
CID 53111432
1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid
CID 64695907
N-(4-acetamidophenyl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111510
3-[(2-bromophenyl)methyl]benzotriazole-5-carboxylic acid
CID 82784064
3-(1,2-oxazol-5-ylmethyl)benzotriazole-5-carboxylic acid
CID 114186337
4-[[[3-[(4-chlorophenyl)methyl]-6-(3,4-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772299
3-[(4-bromothiophen-2-yl)methyl]benzotriazole-5-carboxylic acid
CID 82784629
1-prop-2-ynylbenzotriazole-5-carboxylic acid
CID 83524568

Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-dichlorobenzotriazol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(5,6-dichlorobenzotriazol-1-yl)methyl]benzoic acid (CID 94750680) is 4-[(5,6-dichlorobenzotriazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(5,6-dichlorobenzotriazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(5,6-dichlorobenzotriazol-1-yl)methyl]benzoic acid is O=C(O)c1ccc(Cn2nnc3cc(Cl)c(Cl)cc32)cc1.
What is the InChIKey of 4-[(5,6-dichlorobenzotriazol-1-yl)methyl]benzoic acid?
The InChIKey is QJDSFDHKXPGQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3O2/c15-10-5-12-13(6-11(10)16)19(18-17-12)7-8-1-3-9(4-2-8)14(20)21/h1-6H,7H2,(H,20,21).
What are the key properties of 4-[(5,6-dichlorobenzotriazol-1-yl)methyl]benzoic acid?
4-[(5,6-dichlorobenzotriazol-1-yl)methyl]benzoic acid has a molecular weight of 322.15 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dichlorobenzotriazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 94750680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).