3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)benzoic acid

C15H13N3O2S — CID 82166735

IUPAC3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2nnc3sc4c(n23)CCCC4)c1
InChIInChI=1S/C15H13N3O2S/c19-14(20)10-5-3-4-9(8-10)13-16-17-15-18(13)11-6-1-2-7-12(11)21-15/h3-5,8H,1-2,6-7H2,(H,19,20)
InChIKeyDFGXJGSZZOCFQI-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.03
Rot. Bonds2

About 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)benzoic acid

3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)benzoic acid (PubChem CID 82166735) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)benzoic acid
PubChem CID82166735
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2nnc3sc4c(n23)CCCC4)c1
InChIInChI=1S/C15H13N3O2S/c19-14(20)10-5-3-4-9(8-10)13-16-17-15-18(13)11-6-1-2-7-12(11)21-15/h3-5,8H,1-2,6-7H2,(H,19,20)
InChIKeyDFGXJGSZZOCFQI-UHFFFAOYSA-N
XLogP3.03
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)benzoic acid with MolForge

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Related Compounds

4-(7-thia-1,9,10-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-yl)benzoic acid
CID 82166713
phenyl-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methanone
CID 5179041
3-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid
CID 62926892
2-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)acetic acid
CID 93211188
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(2-methyl-1,3-thiazol-5-yl)benzoic acid
CID 68846285
3-(4,5,6,7-tetrahydrobenzotriazol-1-yl)benzoic acid
CID 82222664
3-methylbenzoic acid
CID 7418
3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid
CID 114352513
3-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzoic acid
CID 117158435
3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzoic acid
CID 114351907
3-(5-methylthiophen-3-yl)benzoic acid
CID 65100307

Frequently Asked Questions

What is the IUPAC name of 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)benzoic acid?
The IUPAC name of 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)benzoic acid (CID 82166735) is 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)benzoic acid?
The canonical SMILES for 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)benzoic acid is O=C(O)c1cccc(-c2nnc3sc4c(n23)CCCC4)c1.
What is the InChIKey of 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)benzoic acid?
The InChIKey is DFGXJGSZZOCFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c19-14(20)10-5-3-4-9(8-10)13-16-17-15-18(13)11-6-1-2-7-12(11)21-15/h3-5,8H,1-2,6-7H2,(H,19,20).
What are the key properties of 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)benzoic acid?
3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)benzoic acid has a molecular weight of 299.36 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)benzoic acid is sourced from PubChem (CID 82166735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).