5-[(1S)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1-(2-methoxyphenyl)tetrazole

C16H14F2N4OS — CID 52727611

IUPAC5-[(1S)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1-(2-methoxyphenyl)tetrazole
SMILESCOc1ccccc1-n1nnnc1S[C@@H](C)c1ccc(F)cc1F
InChIInChI=1S/C16H14F2N4OS/c1-10(12-8-7-11(17)9-13(12)18)24-16-19-20-21-22(16)14-5-3-4-6-15(14)23-2/h3-10H,1-2H3/t10-/m0/s1
InChIKeyUTIGGPCTFNOTIB-JTQLQIEISA-N
MW348.38 g/mol
LogP3.80
Rot. Bonds5

About 5-[(1S)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1-(2-methoxyphenyl)tetrazole

5-[(1S)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1-(2-methoxyphenyl)tetrazole (PubChem CID 52727611) has the molecular formula C16H14F2N4OS and a molecular weight of 348.38 g/mol. Its IUPAC name is 5-[(1S)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1-(2-methoxyphenyl)tetrazole.

Molecular Properties

Compound Name5-[(1S)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1-(2-methoxyphenyl)tetrazole
PubChem CID52727611
Molecular FormulaC16H14F2N4OS
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC Name5-[(1S)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1-(2-methoxyphenyl)tetrazole
SMILESCOc1ccccc1-n1nnnc1S[C@@H](C)c1ccc(F)cc1F
InChIInChI=1S/C16H14F2N4OS/c1-10(12-8-7-11(17)9-13(12)18)24-16-19-20-21-22(16)14-5-3-4-6-15(14)23-2/h3-10H,1-2H3/t10-/m0/s1
InChIKeyUTIGGPCTFNOTIB-JTQLQIEISA-N
XLogP3.80
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(2,6-difluorophenyl)ethylsulfanyl]-1-(2-methoxyphenyl)tetrazole
CID 60516176
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8693395
1-(4-chlorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 16560324
2-[(1R)-1-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 9037042
2-[1-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 46824820
2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 78761412
(2S)-N-benzhydryl-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 40860377
N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 55418579
4-fluoro-2-[1-(2-methoxyphenyl)tetrazol-5-yl]aniline
CID 61351479
(2R)-N-(4-methoxyphenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42108956
2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16536151
N-(2-chlorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16650689

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1-(2-methoxyphenyl)tetrazole?
The IUPAC name of 5-[(1S)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1-(2-methoxyphenyl)tetrazole (CID 52727611) is 5-[(1S)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1-(2-methoxyphenyl)tetrazole.
What is the SMILES notation for 5-[(1S)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1-(2-methoxyphenyl)tetrazole?
The canonical SMILES for 5-[(1S)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1-(2-methoxyphenyl)tetrazole is COc1ccccc1-n1nnnc1S[C@@H](C)c1ccc(F)cc1F.
What is the InChIKey of 5-[(1S)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1-(2-methoxyphenyl)tetrazole?
The InChIKey is UTIGGPCTFNOTIB-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14F2N4OS/c1-10(12-8-7-11(17)9-13(12)18)24-16-19-20-21-22(16)14-5-3-4-6-15(14)23-2/h3-10H,1-2H3/t10-/m0/s1.
What are the key properties of 5-[(1S)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1-(2-methoxyphenyl)tetrazole?
5-[(1S)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1-(2-methoxyphenyl)tetrazole has a molecular weight of 348.38 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1-(2-methoxyphenyl)tetrazole is sourced from PubChem (CID 52727611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).