(2S)-1-(4-fluoroanilino)-3-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylpropan-2-ol

C17H15F4N5OS — CID 92969603

IUPAC(2S)-1-(4-fluoroanilino)-3-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylpropan-2-ol
SMILESO[C@@H](CNc1ccc(F)cc1)CSc1nnnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15F4N5OS/c18-12-4-6-13(7-5-12)22-9-15(27)10-28-16-23-24-25-26(16)14-3-1-2-11(8-14)17(19,20)21/h1-8,15,22,27H,9-10H2/t15-/m0/s1
InChIKeyTYXZRUSBNFXDPK-HNNXBMFYSA-N
MW413.40 g/mol
LogP3.39
Rot. Bonds7

About (2S)-1-(4-fluoroanilino)-3-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylpropan-2-ol

(2S)-1-(4-fluoroanilino)-3-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylpropan-2-ol (PubChem CID 92969603) has the molecular formula C17H15F4N5OS and a molecular weight of 413.40 g/mol. Its IUPAC name is (2S)-1-(4-fluoroanilino)-3-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-fluoroanilino)-3-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylpropan-2-ol
PubChem CID92969603
Molecular FormulaC17H15F4N5OS
Molecular Weight413.40 g/mol
Exact Mass413.09
IUPAC Name(2S)-1-(4-fluoroanilino)-3-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylpropan-2-ol
SMILESO[C@@H](CNc1ccc(F)cc1)CSc1nnnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15F4N5OS/c18-12-4-6-13(7-5-12)22-9-15(27)10-28-16-23-24-25-26(16)14-3-1-2-11(8-14)17(19,20)21/h1-8,15,22,27H,9-10H2/t15-/m0/s1
InChIKeyTYXZRUSBNFXDPK-HNNXBMFYSA-N
XLogP3.39
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-phenoxy-3-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylpropan-2-ol
CID 51057207
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1026931
1-chloro-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol
CID 15140296
1-(3-tert-butylphenyl)-5-methylsulfanyltetrazole
CID 121300553
1-[(2-fluorophenyl)methoxy]-3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol
CID 17414605
4-methoxy-N-[(2S)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]butan-2-yl]aniline
CID 94086700
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8805926
5-chloro-1-[3-(trifluoromethyl)phenyl]tetrazole
CID 3727571
2-[1-(3-tert-butylphenyl)tetrazol-5-yl]sulfanylpropane-1,3-diol
CID 121300557
propan-2-yl 4-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 7563027
(2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 1476177
[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methanamine;hydrochloride
CID 72716165

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluoroanilino)-3-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylpropan-2-ol?
The IUPAC name of (2S)-1-(4-fluoroanilino)-3-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylpropan-2-ol (CID 92969603) is (2S)-1-(4-fluoroanilino)-3-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylpropan-2-ol.
What is the SMILES notation for (2S)-1-(4-fluoroanilino)-3-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylpropan-2-ol?
The canonical SMILES for (2S)-1-(4-fluoroanilino)-3-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylpropan-2-ol is O[C@@H](CNc1ccc(F)cc1)CSc1nnnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-1-(4-fluoroanilino)-3-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylpropan-2-ol?
The InChIKey is TYXZRUSBNFXDPK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15F4N5OS/c18-12-4-6-13(7-5-12)22-9-15(27)10-28-16-23-24-25-26(16)14-3-1-2-11(8-14)17(19,20)21/h1-8,15,22,27H,9-10H2/t15-/m0/s1.
What are the key properties of (2S)-1-(4-fluoroanilino)-3-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylpropan-2-ol?
(2S)-1-(4-fluoroanilino)-3-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylpropan-2-ol has a molecular weight of 413.40 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluoroanilino)-3-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylpropan-2-ol is sourced from PubChem (CID 92969603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).