tert-butyl-[[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methylideneamino]-oxidosulfanium

C19H24F3N3O2S — CID 175636855

IUPACtert-butyl-[[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methylideneamino]-oxidosulfanium
SMILESCc1cc2c(cnn2C2CCCCO2)c(C=N[S+]([O-])C(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C19H24F3N3O2S/c1-12-9-15-13(10-23-25(15)16-7-5-6-8-27-16)14(17(12)19(20,21)22)11-24-28(26)18(2,3)4/h9-11,16H,5-8H2,1-4H3
InChIKeyUMILUNOUTBFXEU-UHFFFAOYSA-N
MW415.48 g/mol
LogP4.94
Rot. Bonds3

About tert-butyl-[[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methylideneamino]-oxidosulfanium

tert-butyl-[[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methylideneamino]-oxidosulfanium (PubChem CID 175636855) has the molecular formula C19H24F3N3O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is tert-butyl-[[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methylideneamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methylideneamino]-oxidosulfanium
PubChem CID175636855
Molecular FormulaC19H24F3N3O2S
Molecular Weight415.48 g/mol
Exact Mass415.15
IUPAC Nametert-butyl-[[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methylideneamino]-oxidosulfanium
SMILESCc1cc2c(cnn2C2CCCCO2)c(C=N[S+]([O-])C(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C19H24F3N3O2S/c1-12-9-15-13(10-23-25(15)16-7-5-6-8-27-16)14(17(12)19(20,21)22)11-24-28(26)18(2,3)4/h9-11,16H,5-8H2,1-4H3
InChIKeyUMILUNOUTBFXEU-UHFFFAOYSA-N
XLogP4.94
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methylideneamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methylideneamino]-oxidosulfanium (CID 175636855) is tert-butyl-[[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methylideneamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methylideneamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methylideneamino]-oxidosulfanium is Cc1cc2c(cnn2C2CCCCO2)c(C=N[S+]([O-])C(C)(C)C)c1C(F)(F)F.
What is the InChIKey of tert-butyl-[[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methylideneamino]-oxidosulfanium?
The InChIKey is UMILUNOUTBFXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O2S/c1-12-9-15-13(10-23-25(15)16-7-5-6-8-27-16)14(17(12)19(20,21)22)11-24-28(26)18(2,3)4/h9-11,16H,5-8H2,1-4H3.
What are the key properties of tert-butyl-[[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methylideneamino]-oxidosulfanium?
tert-butyl-[[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methylideneamino]-oxidosulfanium has a molecular weight of 415.48 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]methylideneamino]-oxidosulfanium is sourced from PubChem (CID 175636855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).