7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene

C16H17F3N2S — CID 139093194

IUPAC7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene
SMILESCCCc1c(CCC)n2nc(C(F)(F)F)cc2c2sccc12
InChIInChI=1S/C16H17F3N2S/c1-3-5-10-11-7-8-22-15(11)13-9-14(16(17,18)19)20-21(13)12(10)6-4-2/h7-9H,3-6H2,1-2H3
InChIKeyAOUKYXZMVDPXBJ-UHFFFAOYSA-N
MW326.39 g/mol
LogP5.47
Rot. Bonds4

About 7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene

7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene (PubChem CID 139093194) has the molecular formula C16H17F3N2S and a molecular weight of 326.39 g/mol. Its IUPAC name is 7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene.

Molecular Properties

Compound Name7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene
PubChem CID139093194
Molecular FormulaC16H17F3N2S
Molecular Weight326.39 g/mol
Exact Mass326.11
IUPAC Name7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene
SMILESCCCc1c(CCC)n2nc(C(F)(F)F)cc2c2sccc12
InChIInChI=1S/C16H17F3N2S/c1-3-5-10-11-7-8-22-15(11)13-9-14(16(17,18)19)20-21(13)12(10)6-4-2/h7-9H,3-6H2,1-2H3
InChIKeyAOUKYXZMVDPXBJ-UHFFFAOYSA-N
XLogP5.47
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.39
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene?
The IUPAC name of 7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene (CID 139093194) is 7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene.
What is the SMILES notation for 7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene?
The canonical SMILES for 7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene is CCCc1c(CCC)n2nc(C(F)(F)F)cc2c2sccc12.
What is the InChIKey of 7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene?
The InChIKey is AOUKYXZMVDPXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2S/c1-3-5-10-11-7-8-22-15(11)13-9-14(16(17,18)19)20-21(13)12(10)6-4-2/h7-9H,3-6H2,1-2H3.
What are the key properties of 7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene?
7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene has a molecular weight of 326.39 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene is sourced from PubChem (CID 139093194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).