3-[[1-[4-(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

C19H12F3N5O2S — CID 55860155

IUPAC3-[[1-[4-(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(C(F)(F)F)cc1
InChIInChI=1S/C19H12F3N5O2S/c20-19(21,22)13-7-9-14(10-8-13)27-17(23-24-25-27)11-26-15-5-1-3-12-4-2-6-16(18(12)15)30(26,28)29/h1-10H,11H2
InChIKeyPCGHMDAQYFPUSE-UHFFFAOYSA-N
MW431.40 g/mol
LogP3.54
Rot. Bonds3

About 3-[[1-[4-(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-(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 55860155) has the molecular formula C19H12F3N5O2S and a molecular weight of 431.40 g/mol. Its IUPAC name is 3-[[1-[4-(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-(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 CID55860155
Molecular FormulaC19H12F3N5O2S
Molecular Weight431.40 g/mol
Exact Mass431.07
IUPAC Name3-[[1-[4-(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(C(F)(F)F)cc1
InChIInChI=1S/C19H12F3N5O2S/c20-19(21,22)13-7-9-14(10-8-13)27-17(23-24-25-27)11-26-15-5-1-3-12-4-2-6-16(18(12)15)30(26,28)29/h1-10H,11H2
InChIKeyPCGHMDAQYFPUSE-UHFFFAOYSA-N
XLogP3.54
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-(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-(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 55860155) is 3-[[1-[4-(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-(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-(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(C(F)(F)F)cc1.
What is the InChIKey of 3-[[1-[4-(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 PCGHMDAQYFPUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N5O2S/c20-19(21,22)13-7-9-14(10-8-13)27-17(23-24-25-27)11-26-15-5-1-3-12-4-2-6-16(18(12)15)30(26,28)29/h1-10H,11H2.
What are the key properties of 3-[[1-[4-(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-(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 431.40 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-(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 55860155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).