4-(7-thia-1,9,10-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-yl)benzoic acid

C14H11N3O2S — CID 82166713

IUPAC4-(7-thia-1,9,10-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nnc3sc4c(n23)CCC4)cc1
InChIInChI=1S/C14H11N3O2S/c18-13(19)9-6-4-8(5-7-9)12-15-16-14-17(12)10-2-1-3-11(10)20-14/h4-7H,1-3H2,(H,18,19)
InChIKeyGRHHJIWYYGPBMK-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.64
Rot. Bonds2

About 4-(7-thia-1,9,10-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-yl)benzoic acid

4-(7-thia-1,9,10-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-yl)benzoic acid (PubChem CID 82166713) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 4-(7-thia-1,9,10-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-yl)benzoic acid.

Molecular Properties

Compound Name4-(7-thia-1,9,10-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-yl)benzoic acid
PubChem CID82166713
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name4-(7-thia-1,9,10-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nnc3sc4c(n23)CCC4)cc1
InChIInChI=1S/C14H11N3O2S/c18-13(19)9-6-4-8(5-7-9)12-15-16-14-17(12)10-2-1-3-11(10)20-14/h4-7H,1-3H2,(H,18,19)
InChIKeyGRHHJIWYYGPBMK-UHFFFAOYSA-N
XLogP2.64
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(7-thia-1,9,10-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-yl)benzoic acid with MolForge

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Related Compounds

3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)benzoic acid
CID 82166735
[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)phenyl]methanamine
CID 82166732
4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline
CID 82166730
11-methyl-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene
CID 83086225
4-[5-(4-carboxyphenyl)-1,3,4-thiadiazol-2-yl]benzoic acid
CID 13351514
phenyl-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methanone
CID 5179041
4-(6-fluoro-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzoic acid
CID 83964917
[2-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl]methanamine
CID 39197108
4-(7-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzoic acid
CID 117158556
2-(4-fluorophenyl)-1-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole
CID 83092009
4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzoic acid
CID 112597595
4-(5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl)benzoic acid
CID 105485455

Frequently Asked Questions

What is the IUPAC name of 4-(7-thia-1,9,10-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-yl)benzoic acid?
The IUPAC name of 4-(7-thia-1,9,10-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-yl)benzoic acid (CID 82166713) is 4-(7-thia-1,9,10-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-yl)benzoic acid.
What is the SMILES notation for 4-(7-thia-1,9,10-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-yl)benzoic acid?
The canonical SMILES for 4-(7-thia-1,9,10-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-yl)benzoic acid is O=C(O)c1ccc(-c2nnc3sc4c(n23)CCC4)cc1.
What is the InChIKey of 4-(7-thia-1,9,10-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-yl)benzoic acid?
The InChIKey is GRHHJIWYYGPBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c18-13(19)9-6-4-8(5-7-9)12-15-16-14-17(12)10-2-1-3-11(10)20-14/h4-7H,1-3H2,(H,18,19).
What are the key properties of 4-(7-thia-1,9,10-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-yl)benzoic acid?
4-(7-thia-1,9,10-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-yl)benzoic acid has a molecular weight of 285.33 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-thia-1,9,10-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-yl)benzoic acid is sourced from PubChem (CID 82166713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).