4-methyl-8-phenyl-8λ4-thia-3,4,7-triazatricyclo[7.4.0.02,6]trideca-1(13),2,5,7,9,11-hexaene-5-carboxylic acid

C17H13N3O2S — CID 88737335

IUPAC4-methyl-8-phenyl-8λ4-thia-3,4,7-triazatricyclo[7.4.0.02,6]trideca-1(13),2,5,7,9,11-hexaene-5-carboxylic acid
SMILESCn1nc2c(c1C(=O)O)N=S(c1ccccc1)c1ccccc1-2
InChIInChI=1S/C17H13N3O2S/c1-20-16(17(21)22)15-14(18-20)12-9-5-6-10-13(12)23(19-15)11-7-3-2-4-8-11/h2-10H,1H3,(H,21,22)
InChIKeyNDIZVJSLGGUQGZ-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.65
Rot. Bonds2

About 4-methyl-8-phenyl-8λ4-thia-3,4,7-triazatricyclo[7.4.0.02,6]trideca-1(13),2,5,7,9,11-hexaene-5-carboxylic acid

4-methyl-8-phenyl-8λ4-thia-3,4,7-triazatricyclo[7.4.0.02,6]trideca-1(13),2,5,7,9,11-hexaene-5-carboxylic acid (PubChem CID 88737335) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 4-methyl-8-phenyl-8λ4-thia-3,4,7-triazatricyclo[7.4.0.02,6]trideca-1(13),2,5,7,9,11-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-8-phenyl-8λ4-thia-3,4,7-triazatricyclo[7.4.0.02,6]trideca-1(13),2,5,7,9,11-hexaene-5-carboxylic acid
PubChem CID88737335
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name4-methyl-8-phenyl-8λ4-thia-3,4,7-triazatricyclo[7.4.0.02,6]trideca-1(13),2,5,7,9,11-hexaene-5-carboxylic acid
SMILESCn1nc2c(c1C(=O)O)N=S(c1ccccc1)c1ccccc1-2
InChIInChI=1S/C17H13N3O2S/c1-20-16(17(21)22)15-14(18-20)12-9-5-6-10-13(12)23(19-15)11-7-3-2-4-8-11/h2-10H,1H3,(H,21,22)
InChIKeyNDIZVJSLGGUQGZ-UHFFFAOYSA-N
XLogP3.65
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-methyl-8-phenyl-8λ4-thia-3,4,7-triazatricyclo[7.4.0.02,6]trideca-1(13),2,5,7,9,11-hexaene-5-carboxylic acid with MolForge

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Related Compounds

3-Pyrazolecarboxylic acid, 4-amino-1-methyl-5-phenyl-
CID 3021893
5-Pyrazolecarboxylic acid, 4-(dimethylamino)-1-methyl-3-phenyl-
CID 3021894
1-Phenyl-1,4-dihydrothiochromeno(4,3-c)pyrazole-3-carboxylic acid
CID 330983
8-Fluoro-1-methyl-1,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxylic acid
CID 46257767
4-Amino-3-(3,4-difluorophenyl)-1-methylpyrazole-5-carboxylic acid
CID 22905817
4-Amino-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylic acid
CID 22905831
6-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 123161518
8-Fluoro-5,5-dihydroxy-1,5-dimethylthiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 123272232
4-Amino-1-ethyl-3-(4-fluorophenyl)pyrazole-5-carboxylic acid
CID 142699197
4-Amino-1-ethyl-3-(2-fluorophenyl)pyrazole-5-carboxylic acid
CID 142699295
4-Amino-1-ethyl-3-(3-fluorophenyl)pyrazole-5-carboxylic acid
CID 142699392
1-(4,4-difluorocyclohexyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 144185368

Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-phenyl-8λ4-thia-3,4,7-triazatricyclo[7.4.0.02,6]trideca-1(13),2,5,7,9,11-hexaene-5-carboxylic acid?
The IUPAC name of 4-methyl-8-phenyl-8λ4-thia-3,4,7-triazatricyclo[7.4.0.02,6]trideca-1(13),2,5,7,9,11-hexaene-5-carboxylic acid (CID 88737335) is 4-methyl-8-phenyl-8λ4-thia-3,4,7-triazatricyclo[7.4.0.02,6]trideca-1(13),2,5,7,9,11-hexaene-5-carboxylic acid.
What is the SMILES notation for 4-methyl-8-phenyl-8λ4-thia-3,4,7-triazatricyclo[7.4.0.02,6]trideca-1(13),2,5,7,9,11-hexaene-5-carboxylic acid?
The canonical SMILES for 4-methyl-8-phenyl-8λ4-thia-3,4,7-triazatricyclo[7.4.0.02,6]trideca-1(13),2,5,7,9,11-hexaene-5-carboxylic acid is Cn1nc2c(c1C(=O)O)N=S(c1ccccc1)c1ccccc1-2.
What is the InChIKey of 4-methyl-8-phenyl-8λ4-thia-3,4,7-triazatricyclo[7.4.0.02,6]trideca-1(13),2,5,7,9,11-hexaene-5-carboxylic acid?
The InChIKey is NDIZVJSLGGUQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c1-20-16(17(21)22)15-14(18-20)12-9-5-6-10-13(12)23(19-15)11-7-3-2-4-8-11/h2-10H,1H3,(H,21,22).
What are the key properties of 4-methyl-8-phenyl-8λ4-thia-3,4,7-triazatricyclo[7.4.0.02,6]trideca-1(13),2,5,7,9,11-hexaene-5-carboxylic acid?
4-methyl-8-phenyl-8λ4-thia-3,4,7-triazatricyclo[7.4.0.02,6]trideca-1(13),2,5,7,9,11-hexaene-5-carboxylic acid has a molecular weight of 323.38 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8-phenyl-8λ4-thia-3,4,7-triazatricyclo[7.4.0.02,6]trideca-1(13),2,5,7,9,11-hexaene-5-carboxylic acid is sourced from PubChem (CID 88737335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).