3-(1,2,4-benzotriazin-3-ylsulfanyl)butanoic acid

C11H11N3O2S — CID 103203952

IUPAC3-(1,2,4-benzotriazin-3-ylsulfanyl)butanoic acid
SMILESCC(CC(=O)O)Sc1nnc2ccccc2n1
InChIInChI=1S/C11H11N3O2S/c1-7(6-10(15)16)17-11-12-8-4-2-3-5-9(8)13-14-11/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyJMVPXLIKLZBOMK-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.98
Rot. Bonds4

About 3-(1,2,4-benzotriazin-3-ylsulfanyl)butanoic acid

3-(1,2,4-benzotriazin-3-ylsulfanyl)butanoic acid (PubChem CID 103203952) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 3-(1,2,4-benzotriazin-3-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-(1,2,4-benzotriazin-3-ylsulfanyl)butanoic acid
PubChem CID103203952
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name3-(1,2,4-benzotriazin-3-ylsulfanyl)butanoic acid
SMILESCC(CC(=O)O)Sc1nnc2ccccc2n1
InChIInChI=1S/C11H11N3O2S/c1-7(6-10(15)16)17-11-12-8-4-2-3-5-9(8)13-14-11/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyJMVPXLIKLZBOMK-UHFFFAOYSA-N
XLogP1.98
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(quinolin-3-ylmethylsulfanyl)butanoic acid
CID 114203431
3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoic acid
CID 62849275
3-(6-chloropyridazin-3-yl)sulfanylbutanoic acid
CID 66113022
4-(1,2,4-benzotriazin-3-ylamino)-3-methoxybutanoic acid
CID 103203861
3-[(3-amino-2-pyridinyl)sulfanyl]butanoic acid
CID 61319672
3-quinazolin-2-ylsulfanylbutan-1-ol
CID 114789384
3-[(4-methyl-2-pyridinyl)sulfanyl]butanoic acid
CID 66113690
(3R)-3-quinolin-3-yloxybutanoic acid
CID 107386787
3-cinnolin-4-ylbutanoic acid
CID 83887029
3-(2-phenylethylsulfanyl)butanoic acid
CID 66137365
4-(1-carboxypropan-2-ylsulfanyl)benzoic acid
CID 21236581
3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]butanoic acid
CID 66115031

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-benzotriazin-3-ylsulfanyl)butanoic acid?
The IUPAC name of 3-(1,2,4-benzotriazin-3-ylsulfanyl)butanoic acid (CID 103203952) is 3-(1,2,4-benzotriazin-3-ylsulfanyl)butanoic acid.
What is the SMILES notation for 3-(1,2,4-benzotriazin-3-ylsulfanyl)butanoic acid?
The canonical SMILES for 3-(1,2,4-benzotriazin-3-ylsulfanyl)butanoic acid is CC(CC(=O)O)Sc1nnc2ccccc2n1.
What is the InChIKey of 3-(1,2,4-benzotriazin-3-ylsulfanyl)butanoic acid?
The InChIKey is JMVPXLIKLZBOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-7(6-10(15)16)17-11-12-8-4-2-3-5-9(8)13-14-11/h2-5,7H,6H2,1H3,(H,15,16).
What are the key properties of 3-(1,2,4-benzotriazin-3-ylsulfanyl)butanoic acid?
3-(1,2,4-benzotriazin-3-ylsulfanyl)butanoic acid has a molecular weight of 249.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-benzotriazin-3-ylsulfanyl)butanoic acid is sourced from PubChem (CID 103203952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).