5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C17H13F3N4 — CID 118159577

IUPAC5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1nnc2ccc3c(cc(C(F)(F)F)n3Cc3ccccc3)n12
InChIInChI=1S/C17H13F3N4/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/h2-9H,10H2,1H3
InChIKeyIPXCLVDQSQIHSC-UHFFFAOYSA-N
MW330.31 g/mol
LogP4.06
Rot. Bonds2

About 5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 118159577) has the molecular formula C17H13F3N4 and a molecular weight of 330.31 g/mol. Its IUPAC name is 5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID118159577
Molecular FormulaC17H13F3N4
Molecular Weight330.31 g/mol
Exact Mass330.11
IUPAC Name5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1nnc2ccc3c(cc(C(F)(F)F)n3Cc3ccccc3)n12
InChIInChI=1S/C17H13F3N4/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/h2-9H,10H2,1H3
InChIKeyIPXCLVDQSQIHSC-UHFFFAOYSA-N
XLogP4.06
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 54.06
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-2(6),3,7,9,11-pentaene?
The IUPAC name of 5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 118159577) is 5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Cc1nnc2ccc3c(cc(C(F)(F)F)n3Cc3ccccc3)n12.
What is the InChIKey of 5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is IPXCLVDQSQIHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4/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/h2-9H,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-2(6),3,7,9,11-pentaene?
5-benzyl-12-methyl-4-(trifluoromethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 330.31 g/mol, XLogP of 4.06, 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-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 118159577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).