3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C19H11ClF3N5O2S — CID 60558818

IUPAC3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1Cc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C19H11ClF3N5O2S/c20-12-7-8-14(13(9-12)19(21,22)23)28-17(24-25-26-28)10-27-15-5-1-3-11-4-2-6-16(18(11)15)31(27,29)30/h1-9H,10H2
InChIKeyHFXQWSGCKONIBB-UHFFFAOYSA-N
MW465.84 g/mol
LogP4.20
Rot. Bonds3

About 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 60558818) has the molecular formula C19H11ClF3N5O2S and a molecular weight of 465.84 g/mol. Its IUPAC name is 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID60558818
Molecular FormulaC19H11ClF3N5O2S
Molecular Weight465.84 g/mol
Exact Mass465.03
IUPAC Name3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1Cc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C19H11ClF3N5O2S/c20-12-7-8-14(13(9-12)19(21,22)23)28-17(24-25-26-28)10-27-15-5-1-3-11-4-2-6-16(18(11)15)31(27,29)30/h1-9H,10H2
InChIKeyHFXQWSGCKONIBB-UHFFFAOYSA-N
XLogP4.20
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.84
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The IUPAC name of 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 60558818) is 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.
What is the SMILES notation for 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The canonical SMILES for 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is O=S1(=O)c2cccc3cccc(c23)N1Cc1nnnn1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is HFXQWSGCKONIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N5O2S/c20-12-7-8-14(13(9-12)19(21,22)23)28-17(24-25-26-28)10-27-15-5-1-3-11-4-2-6-16(18(11)15)31(27,29)30/h1-9H,10H2.
What are the key properties of 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide has a molecular weight of 465.84 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is sourced from PubChem (CID 60558818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).