sodium 2-(benzotriazol-1-yl)acetate

C8H6N3NaO2 — CID 23711121

IUPACsodium 2-(benzotriazol-1-yl)acetate
SMILESO=C([O-])Cn1nnc2ccccc21.[Na+]
InChIInChI=1S/C8H7N3O2.Na/c12-8(13)5-11-7-4-2-1-3-6(7)9-10-11;/h1-4H,5H2,(H,12,13);/q;+1/p-1
InChIKeyPXXNIAUJCFGELM-UHFFFAOYSA-M
MW199.15 g/mol
LogP-3.81
Rot. Bonds2

About sodium 2-(benzotriazol-1-yl)acetate

sodium 2-(benzotriazol-1-yl)acetate (PubChem CID 23711121) has the molecular formula C8H6N3NaO2 and a molecular weight of 199.15 g/mol. Its IUPAC name is sodium 2-(benzotriazol-1-yl)acetate.

Molecular Properties

Compound Namesodium 2-(benzotriazol-1-yl)acetate
PubChem CID23711121
Molecular FormulaC8H6N3NaO2
Molecular Weight199.15 g/mol
Exact Mass199.04
IUPAC Namesodium 2-(benzotriazol-1-yl)acetate
SMILESO=C([O-])Cn1nnc2ccccc21.[Na+]
InChIInChI=1S/C8H7N3O2.Na/c12-8(13)5-11-7-4-2-1-3-6(7)9-10-11;/h1-4H,5H2,(H,12,13);/q;+1/p-1
InChIKeyPXXNIAUJCFGELM-UHFFFAOYSA-M
XLogP-3.81
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.15
LogP ≤ 5-3.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate
CID 55567943
2-(benzotriazol-1-yl)-1-(4-phosphanylphenyl)ethanone
CID 174283691
4-(benzotriazol-1-yl)-3-methylbut-2-enoic acid
CID 77005771
2-(benzotriazol-1-yl)-1-thiophen-2-ylethanone
CID 3700958
2-(benzotriazol-1-yl)-1-cyclohexylethanone
CID 115579305
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
1-(benzotriazol-1-yl)undecan-2-one
CID 3783486
N-(benzotriazol-1-ylmethyl)propanamide
CID 3767707
2-(benzotriazol-1-yl)-N-(ethylcarbamoyl)acetamide
CID 7504393
methyl 4-(benzotriazol-1-yl)-2,2-dimethyl-3-oxobutanoate
CID 112752297
(2S)-3-(benzotriazol-1-yl)-2-methylpropanamide
CID 139088366
(E)-2-(benzotriazol-1-yl)-N-[(Z)-[2-(benzotriazol-1-yl)-1-phenylethylidene]amino]-1-phenylethanimine
CID 6525569

Frequently Asked Questions

What is the IUPAC name of sodium 2-(benzotriazol-1-yl)acetate?
The IUPAC name of sodium 2-(benzotriazol-1-yl)acetate (CID 23711121) is sodium 2-(benzotriazol-1-yl)acetate.
What is the SMILES notation for sodium 2-(benzotriazol-1-yl)acetate?
The canonical SMILES for sodium 2-(benzotriazol-1-yl)acetate is O=C([O-])Cn1nnc2ccccc21.[Na+].
What is the InChIKey of sodium 2-(benzotriazol-1-yl)acetate?
The InChIKey is PXXNIAUJCFGELM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7N3O2.Na/c12-8(13)5-11-7-4-2-1-3-6(7)9-10-11;/h1-4H,5H2,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 2-(benzotriazol-1-yl)acetate?
sodium 2-(benzotriazol-1-yl)acetate has a molecular weight of 199.15 g/mol, XLogP of -3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(benzotriazol-1-yl)acetate is sourced from PubChem (CID 23711121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).