1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

C17H10F3N7S2 — CID 55860028

IUPAC1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESFC(F)(F)c1ccc(-n2nnnc2CSc2nnc3sc4ccccc4n23)cc1
InChIInChI=1S/C17H10F3N7S2/c18-17(19,20)10-5-7-11(8-6-10)27-14(21-24-25-27)9-28-15-22-23-16-26(15)12-3-1-2-4-13(12)29-16/h1-8H,9H2
InChIKeyFCAJUHTZWFUHHV-UHFFFAOYSA-N
MW433.44 g/mol
LogP4.23
Rot. Bonds4

About 1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (PubChem CID 55860028) has the molecular formula C17H10F3N7S2 and a molecular weight of 433.44 g/mol. Its IUPAC name is 1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.

Molecular Properties

Compound Name1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
PubChem CID55860028
Molecular FormulaC17H10F3N7S2
Molecular Weight433.44 g/mol
Exact Mass433.04
IUPAC Name1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESFC(F)(F)c1ccc(-n2nnnc2CSc2nnc3sc4ccccc4n23)cc1
InChIInChI=1S/C17H10F3N7S2/c18-17(19,20)10-5-7-11(8-6-10)27-14(21-24-25-27)9-28-15-22-23-16-26(15)12-3-1-2-4-13(12)29-16/h1-8H,9H2
InChIKeyFCAJUHTZWFUHHV-UHFFFAOYSA-N
XLogP4.23
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The IUPAC name of 1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (CID 55860028) is 1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.
What is the SMILES notation for 1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The canonical SMILES for 1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is FC(F)(F)c1ccc(-n2nnnc2CSc2nnc3sc4ccccc4n23)cc1.
What is the InChIKey of 1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The InChIKey is FCAJUHTZWFUHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N7S2/c18-17(19,20)10-5-7-11(8-6-10)27-14(21-24-25-27)9-28-15-22-23-16-26(15)12-3-1-2-4-13(12)29-16/h1-8H,9H2.
What are the key properties of 1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole has a molecular weight of 433.44 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is sourced from PubChem (CID 55860028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).