4-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazol-1-yl]phenol

C15H11F3N4OS — CID 4814780

IUPAC4-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazol-1-yl]phenol
SMILESOc1ccc(-n2nnnc2SCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H11F3N4OS/c16-15(17,18)11-3-1-2-10(8-11)9-24-14-19-20-21-22(14)12-4-6-13(23)7-5-12/h1-8,23H,9H2
InChIKeyLDXKRJRFRLDMPZ-UHFFFAOYSA-N
MW352.34 g/mol
LogP3.68
Rot. Bonds4

About 4-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazol-1-yl]phenol

4-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazol-1-yl]phenol (PubChem CID 4814780) has the molecular formula C15H11F3N4OS and a molecular weight of 352.34 g/mol. Its IUPAC name is 4-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazol-1-yl]phenol.

Molecular Properties

Compound Name4-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazol-1-yl]phenol
PubChem CID4814780
Molecular FormulaC15H11F3N4OS
Molecular Weight352.34 g/mol
Exact Mass352.06
IUPAC Name4-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazol-1-yl]phenol
SMILESOc1ccc(-n2nnnc2SCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H11F3N4OS/c16-15(17,18)11-3-1-2-10(8-11)9-24-14-19-20-21-22(14)12-4-6-13(23)7-5-12/h1-8,23H,9H2
InChIKeyLDXKRJRFRLDMPZ-UHFFFAOYSA-N
XLogP3.68
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazol-1-yl]phenol?
The IUPAC name of 4-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazol-1-yl]phenol (CID 4814780) is 4-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazol-1-yl]phenol.
What is the SMILES notation for 4-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazol-1-yl]phenol?
The canonical SMILES for 4-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazol-1-yl]phenol is Oc1ccc(-n2nnnc2SCc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazol-1-yl]phenol?
The InChIKey is LDXKRJRFRLDMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4OS/c16-15(17,18)11-3-1-2-10(8-11)9-24-14-19-20-21-22(14)12-4-6-13(23)7-5-12/h1-8,23H,9H2.
What are the key properties of 4-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazol-1-yl]phenol?
4-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazol-1-yl]phenol has a molecular weight of 352.34 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazol-1-yl]phenol is sourced from PubChem (CID 4814780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).