(8S)-8-methyl-5-(trifluoromethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene

C9H8F3N5 — CID 156847163

IUPAC(8S)-8-methyl-5-(trifluoromethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
SMILESC[C@H]1Cn2c(nnc2C(F)(F)F)-c2cncn21
InChIInChI=1S/C9H8F3N5/c1-5-3-16-7(6-2-13-4-17(5)6)14-15-8(16)9(10,11)12/h2,4-5H,3H2,1H3/t5-/m0/s1
InChIKeyNNNRVEXWKIDDCV-YFKPBYRVSA-N
MW243.19 g/mol
LogP1.74
Rot. Bonds

About (8S)-8-methyl-5-(trifluoromethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene

(8S)-8-methyl-5-(trifluoromethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene (PubChem CID 156847163) has the molecular formula C9H8F3N5 and a molecular weight of 243.19 g/mol. Its IUPAC name is (8S)-8-methyl-5-(trifluoromethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene.

Molecular Properties

Compound Name(8S)-8-methyl-5-(trifluoromethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
PubChem CID156847163
Molecular FormulaC9H8F3N5
Molecular Weight243.19 g/mol
Exact Mass243.07
IUPAC Name(8S)-8-methyl-5-(trifluoromethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
SMILESC[C@H]1Cn2c(nnc2C(F)(F)F)-c2cncn21
InChIInChI=1S/C9H8F3N5/c1-5-3-16-7(6-2-13-4-17(5)6)14-15-8(16)9(10,11)12/h2,4-5H,3H2,1H3/t5-/m0/s1
InChIKeyNNNRVEXWKIDDCV-YFKPBYRVSA-N
XLogP1.74
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (8S)-8-methyl-5-(trifluoromethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene 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 (8S)-8-methyl-5-(trifluoromethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The IUPAC name of (8S)-8-methyl-5-(trifluoromethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene (CID 156847163) is (8S)-8-methyl-5-(trifluoromethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene.
What is the SMILES notation for (8S)-8-methyl-5-(trifluoromethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The canonical SMILES for (8S)-8-methyl-5-(trifluoromethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene is C[C@H]1Cn2c(nnc2C(F)(F)F)-c2cncn21.
What is the InChIKey of (8S)-8-methyl-5-(trifluoromethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The InChIKey is NNNRVEXWKIDDCV-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H8F3N5/c1-5-3-16-7(6-2-13-4-17(5)6)14-15-8(16)9(10,11)12/h2,4-5H,3H2,1H3/t5-/m0/s1.
What are the key properties of (8S)-8-methyl-5-(trifluoromethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
(8S)-8-methyl-5-(trifluoromethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene has a molecular weight of 243.19 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-methyl-5-(trifluoromethyl)-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene is sourced from PubChem (CID 156847163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).