sodium 4-(6-methylbenzotriazol-1-yl)butanoate

C11H12N3NaO2 — CID 165382452

IUPACsodium 4-(6-methylbenzotriazol-1-yl)butanoate
SMILESCc1ccc2nnn(CCCC(=O)[O-])c2c1.[Na+]
InChIInChI=1S/C11H13N3O2.Na/c1-8-4-5-9-10(7-8)14(13-12-9)6-2-3-11(15)16;/h4-5,7H,2-3,6H2,1H3,(H,15,16);/q;+1/p-1
InChIKeyOPANKLSWESBFHK-UHFFFAOYSA-M
MW241.23 g/mol
LogP-2.73
Rot. Bonds4

About sodium 4-(6-methylbenzotriazol-1-yl)butanoate

sodium 4-(6-methylbenzotriazol-1-yl)butanoate (PubChem CID 165382452) has the molecular formula C11H12N3NaO2 and a molecular weight of 241.23 g/mol. Its IUPAC name is sodium 4-(6-methylbenzotriazol-1-yl)butanoate.

Molecular Properties

Compound Namesodium 4-(6-methylbenzotriazol-1-yl)butanoate
PubChem CID165382452
Molecular FormulaC11H12N3NaO2
Molecular Weight241.23 g/mol
Exact Mass241.08
IUPAC Namesodium 4-(6-methylbenzotriazol-1-yl)butanoate
SMILESCc1ccc2nnn(CCCC(=O)[O-])c2c1.[Na+]
InChIInChI=1S/C11H13N3O2.Na/c1-8-4-5-9-10(7-8)14(13-12-9)6-2-3-11(15)16;/h4-5,7H,2-3,6H2,1H3,(H,15,16);/q;+1/p-1
InChIKeyOPANKLSWESBFHK-UHFFFAOYSA-M
XLogP-2.73
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.23
LogP ≤ 5-2.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6-methylbenzotriazol-1-yl)-N-[10-(6-methylbenzotriazol-1-yl)-8-oxodecyl]propanamide
CID 165077661
4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate
CID 7061910
3-[3-(dimethylamino)propyl]benzotriazole-5-carboxylic acid
CID 82784475
4-(5,6-difluorobenzotriazol-1-yl)butanoic acid
CID 82147401
sodium 2-(benzotriazol-1-yl)acetate
CID 23711121
18-(benzotriazol-1-yl)octadecanoic acid
CID 19873915
3-[3-oxo-3-(propylamino)propyl]benzotriazole-5-carboxylic acid
CID 82784141
ethyl 4-(5-methoxybenzotriazol-1-yl)butanoate
CID 155778318
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
sodium 8-(6-methyl-2-oxo-1,3-benzoxazol-3-yl)octanoate
CID 70523195
[3-[4-[4-(3-methylphenyl)piperidin-1-yl]butyl]benzotriazol-5-yl]methanol
CID 118460469
acetic acid;1-octylbenzotriazole
CID 175150004

Frequently Asked Questions

What is the IUPAC name of sodium 4-(6-methylbenzotriazol-1-yl)butanoate?
The IUPAC name of sodium 4-(6-methylbenzotriazol-1-yl)butanoate (CID 165382452) is sodium 4-(6-methylbenzotriazol-1-yl)butanoate.
What is the SMILES notation for sodium 4-(6-methylbenzotriazol-1-yl)butanoate?
The canonical SMILES for sodium 4-(6-methylbenzotriazol-1-yl)butanoate is Cc1ccc2nnn(CCCC(=O)[O-])c2c1.[Na+].
What is the InChIKey of sodium 4-(6-methylbenzotriazol-1-yl)butanoate?
The InChIKey is OPANKLSWESBFHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13N3O2.Na/c1-8-4-5-9-10(7-8)14(13-12-9)6-2-3-11(15)16;/h4-5,7H,2-3,6H2,1H3,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 4-(6-methylbenzotriazol-1-yl)butanoate?
sodium 4-(6-methylbenzotriazol-1-yl)butanoate has a molecular weight of 241.23 g/mol, XLogP of -2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(6-methylbenzotriazol-1-yl)butanoate is sourced from PubChem (CID 165382452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).