12-(3-methylthiophen-2-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2,2,2-trifluoroacetic acid

C14H10F3N5O2S — CID 136994824

IUPAC12-(3-methylthiophen-2-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1-c1nnc2cnc3[nH]ccc3n12.O=C(O)C(F)(F)F
InChIInChI=1S/C12H9N5S.C2HF3O2/c1-7-3-5-18-10(7)12-16-15-9-6-14-11-8(17(9)12)2-4-13-11;3-2(4,5)1(6)7/h2-6,13H,1H3;(H,6,7)
InChIKeyXHSDMUDUGIWANT-UHFFFAOYSA-N
MW369.33 g/mol
LogP3.28
Rot. Bonds1

About 12-(3-methylthiophen-2-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2,2,2-trifluoroacetic acid

12-(3-methylthiophen-2-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2,2,2-trifluoroacetic acid (PubChem CID 136994824) has the molecular formula C14H10F3N5O2S and a molecular weight of 369.33 g/mol. Its IUPAC name is 12-(3-methylthiophen-2-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name12-(3-methylthiophen-2-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2,2,2-trifluoroacetic acid
PubChem CID136994824
Molecular FormulaC14H10F3N5O2S
Molecular Weight369.33 g/mol
Exact Mass369.05
IUPAC Name12-(3-methylthiophen-2-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1-c1nnc2cnc3[nH]ccc3n12.O=C(O)C(F)(F)F
InChIInChI=1S/C12H9N5S.C2HF3O2/c1-7-3-5-18-10(7)12-16-15-9-6-14-11-8(17(9)12)2-4-13-11;3-2(4,5)1(6)7/h2-6,13H,1H3;(H,6,7)
InChIKeyXHSDMUDUGIWANT-UHFFFAOYSA-N
XLogP3.28
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 12-(3-methylthiophen-2-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-(3-methylthiophen-2-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2,2,2-trifluoroacetic acid?
The IUPAC name of 12-(3-methylthiophen-2-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2,2,2-trifluoroacetic acid (CID 136994824) is 12-(3-methylthiophen-2-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 12-(3-methylthiophen-2-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2,2,2-trifluoroacetic acid?
The canonical SMILES for 12-(3-methylthiophen-2-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2,2,2-trifluoroacetic acid is Cc1ccsc1-c1nnc2cnc3[nH]ccc3n12.O=C(O)C(F)(F)F.
What is the InChIKey of 12-(3-methylthiophen-2-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2,2,2-trifluoroacetic acid?
The InChIKey is XHSDMUDUGIWANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5S.C2HF3O2/c1-7-3-5-18-10(7)12-16-15-9-6-14-11-8(17(9)12)2-4-13-11;3-2(4,5)1(6)7/h2-6,13H,1H3;(H,6,7).
What are the key properties of 12-(3-methylthiophen-2-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2,2,2-trifluoroacetic acid?
12-(3-methylthiophen-2-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2,2,2-trifluoroacetic acid has a molecular weight of 369.33 g/mol, XLogP of 3.28, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-methylthiophen-2-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136994824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).