5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene

C17H15F3N4 — CID 131967029

IUPAC5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene
SMILESCc1nnc2n1C1C=C(C(F)(F)F)N(Cc3ccccc3)C1C=C2
InChIInChI=1S/C17H15F3N4/c1-11-21-22-16-8-7-13-14(24(11)16)9-15(17(18,19)20)23(13)10-12-5-3-2-4-6-12/h2-9,13-14H,10H2,1H3
InChIKeyQRIXFJHFCPNJTK-UHFFFAOYSA-N
MW332.33 g/mol
LogP3.49
Rot. Bonds2

About 5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene

5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene (PubChem CID 131967029) has the molecular formula C17H15F3N4 and a molecular weight of 332.33 g/mol. Its IUPAC name is 5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene.

Molecular Properties

Compound Name5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene
PubChem CID131967029
Molecular FormulaC17H15F3N4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Name5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene
SMILESCc1nnc2n1C1C=C(C(F)(F)F)N(Cc3ccccc3)C1C=C2
InChIInChI=1S/C17H15F3N4/c1-11-21-22-16-8-7-13-14(24(11)16)9-15(17(18,19)20)23(13)10-12-5-3-2-4-6-12/h2-9,13-14H,10H2,1H3
InChIKeyQRIXFJHFCPNJTK-UHFFFAOYSA-N
XLogP3.49
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene?
The IUPAC name of 5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene (CID 131967029) is 5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene.
What is the SMILES notation for 5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene?
The canonical SMILES for 5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene is Cc1nnc2n1C1C=C(C(F)(F)F)N(Cc3ccccc3)C1C=C2.
What is the InChIKey of 5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene?
The InChIKey is QRIXFJHFCPNJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4/c1-11-21-22-16-8-7-13-14(24(11)16)9-15(17(18,19)20)23(13)10-12-5-3-2-4-6-12/h2-9,13-14H,10H2,1H3.
What are the key properties of 5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene?
5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene has a molecular weight of 332.33 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene is sourced from PubChem (CID 131967029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).