1,3-bis[4-(pentafluoro-λ6-sulfanyl)triazol-1-yl]propan-2-ol

C7H8F10N6OS2 — CID 177415207

IUPAC1,3-bis[4-(pentafluoro-λ6-sulfanyl)triazol-1-yl]propan-2-ol
SMILESOC(Cn1cc(S(F)(F)(F)(F)F)nn1)Cn1cc(S(F)(F)(F)(F)F)nn1
InChIInChI=1S/C7H8F10N6OS2/c8-25(9,10,11,12)6-3-22(20-18-6)1-5(24)2-23-4-7(19-21-23)26(13,14,15,16)17/h3-5,24H,1-2H2
InChIKeyZIPFZZROJFDMDV-UHFFFAOYSA-N
MW446.30 g/mol
LogP4.25
Rot. Bonds6

About 1,3-bis[4-(pentafluoro-λ6-sulfanyl)triazol-1-yl]propan-2-ol

1,3-bis[4-(pentafluoro-λ6-sulfanyl)triazol-1-yl]propan-2-ol (PubChem CID 177415207) has the molecular formula C7H8F10N6OS2 and a molecular weight of 446.30 g/mol. Its IUPAC name is 1,3-bis[4-(pentafluoro-λ6-sulfanyl)triazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[4-(pentafluoro-λ6-sulfanyl)triazol-1-yl]propan-2-ol
PubChem CID177415207
Molecular FormulaC7H8F10N6OS2
Molecular Weight446.30 g/mol
Exact Mass446.00
IUPAC Name1,3-bis[4-(pentafluoro-λ6-sulfanyl)triazol-1-yl]propan-2-ol
SMILESOC(Cn1cc(S(F)(F)(F)(F)F)nn1)Cn1cc(S(F)(F)(F)(F)F)nn1
InChIInChI=1S/C7H8F10N6OS2/c8-25(9,10,11,12)6-3-22(20-18-6)1-5(24)2-23-4-7(19-21-23)26(13,14,15,16)17/h3-5,24H,1-2H2
InChIKeyZIPFZZROJFDMDV-UHFFFAOYSA-N
XLogP4.25
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-Bis-1,2,3-triazol-1-yl-propan-2-ol
CID 142630922

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(pentafluoro-λ6-sulfanyl)triazol-1-yl]propan-2-ol?
The IUPAC name of 1,3-bis[4-(pentafluoro-λ6-sulfanyl)triazol-1-yl]propan-2-ol (CID 177415207) is 1,3-bis[4-(pentafluoro-λ6-sulfanyl)triazol-1-yl]propan-2-ol.
What is the SMILES notation for 1,3-bis[4-(pentafluoro-λ6-sulfanyl)triazol-1-yl]propan-2-ol?
The canonical SMILES for 1,3-bis[4-(pentafluoro-λ6-sulfanyl)triazol-1-yl]propan-2-ol is OC(Cn1cc(S(F)(F)(F)(F)F)nn1)Cn1cc(S(F)(F)(F)(F)F)nn1.
What is the InChIKey of 1,3-bis[4-(pentafluoro-λ6-sulfanyl)triazol-1-yl]propan-2-ol?
The InChIKey is ZIPFZZROJFDMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F10N6OS2/c8-25(9,10,11,12)6-3-22(20-18-6)1-5(24)2-23-4-7(19-21-23)26(13,14,15,16)17/h3-5,24H,1-2H2.
What are the key properties of 1,3-bis[4-(pentafluoro-λ6-sulfanyl)triazol-1-yl]propan-2-ol?
1,3-bis[4-(pentafluoro-λ6-sulfanyl)triazol-1-yl]propan-2-ol has a molecular weight of 446.30 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(pentafluoro-λ6-sulfanyl)triazol-1-yl]propan-2-ol is sourced from PubChem (CID 177415207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).