1-propan-2-yl-5-[2-(trifluoromethylsulfonyl)phenyl]sulfanyltetrazole

C11H11F3N4O2S2 — CID 55638347

IUPAC1-propan-2-yl-5-[2-(trifluoromethylsulfonyl)phenyl]sulfanyltetrazole
SMILESCC(C)n1nnnc1Sc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11F3N4O2S2/c1-7(2)18-10(15-16-17-18)21-8-5-3-4-6-9(8)22(19,20)11(12,13)14/h3-7H,1-2H3
InChIKeyBFWBWQDTAQUPEN-UHFFFAOYSA-N
MW352.36 g/mol
LogP2.70
Rot. Bonds4

About 1-propan-2-yl-5-[2-(trifluoromethylsulfonyl)phenyl]sulfanyltetrazole

1-propan-2-yl-5-[2-(trifluoromethylsulfonyl)phenyl]sulfanyltetrazole (PubChem CID 55638347) has the molecular formula C11H11F3N4O2S2 and a molecular weight of 352.36 g/mol. Its IUPAC name is 1-propan-2-yl-5-[2-(trifluoromethylsulfonyl)phenyl]sulfanyltetrazole.

Molecular Properties

Compound Name1-propan-2-yl-5-[2-(trifluoromethylsulfonyl)phenyl]sulfanyltetrazole
PubChem CID55638347
Molecular FormulaC11H11F3N4O2S2
Molecular Weight352.36 g/mol
Exact Mass352.03
IUPAC Name1-propan-2-yl-5-[2-(trifluoromethylsulfonyl)phenyl]sulfanyltetrazole
SMILESCC(C)n1nnnc1Sc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11F3N4O2S2/c1-7(2)18-10(15-16-17-18)21-8-5-3-4-6-9(8)22(19,20)11(12,13)14/h3-7H,1-2H3
InChIKeyBFWBWQDTAQUPEN-UHFFFAOYSA-N
XLogP2.70
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-5-[2-(trifluoromethylsulfonyl)phenyl]sulfanyltetrazole?
The IUPAC name of 1-propan-2-yl-5-[2-(trifluoromethylsulfonyl)phenyl]sulfanyltetrazole (CID 55638347) is 1-propan-2-yl-5-[2-(trifluoromethylsulfonyl)phenyl]sulfanyltetrazole.
What is the SMILES notation for 1-propan-2-yl-5-[2-(trifluoromethylsulfonyl)phenyl]sulfanyltetrazole?
The canonical SMILES for 1-propan-2-yl-5-[2-(trifluoromethylsulfonyl)phenyl]sulfanyltetrazole is CC(C)n1nnnc1Sc1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-propan-2-yl-5-[2-(trifluoromethylsulfonyl)phenyl]sulfanyltetrazole?
The InChIKey is BFWBWQDTAQUPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O2S2/c1-7(2)18-10(15-16-17-18)21-8-5-3-4-6-9(8)22(19,20)11(12,13)14/h3-7H,1-2H3.
What are the key properties of 1-propan-2-yl-5-[2-(trifluoromethylsulfonyl)phenyl]sulfanyltetrazole?
1-propan-2-yl-5-[2-(trifluoromethylsulfonyl)phenyl]sulfanyltetrazole has a molecular weight of 352.36 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-5-[2-(trifluoromethylsulfonyl)phenyl]sulfanyltetrazole is sourced from PubChem (CID 55638347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).