(2S)-1-(3-bromophenoxy)-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol

C17H17BrN4O2S — CID 26009335

IUPAC(2S)-1-(3-bromophenoxy)-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol
SMILESCc1ccc(-n2nnnc2SC[C@@H](O)COc2cccc(Br)c2)cc1
InChIInChI=1S/C17H17BrN4O2S/c1-12-5-7-14(8-6-12)22-17(19-20-21-22)25-11-15(23)10-24-16-4-2-3-13(18)9-16/h2-9,15,23H,10-11H2,1H3/t15-/m0/s1
InChIKeyWARAGLZKVBCUKN-HNNXBMFYSA-N
MW421.32 g/mol
LogP3.27
Rot. Bonds7

About (2S)-1-(3-bromophenoxy)-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol

(2S)-1-(3-bromophenoxy)-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol (PubChem CID 26009335) has the molecular formula C17H17BrN4O2S and a molecular weight of 421.32 g/mol. Its IUPAC name is (2S)-1-(3-bromophenoxy)-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3-bromophenoxy)-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol
PubChem CID26009335
Molecular FormulaC17H17BrN4O2S
Molecular Weight421.32 g/mol
Exact Mass420.03
IUPAC Name(2S)-1-(3-bromophenoxy)-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol
SMILESCc1ccc(-n2nnnc2SC[C@@H](O)COc2cccc(Br)c2)cc1
InChIInChI=1S/C17H17BrN4O2S/c1-12-5-7-14(8-6-12)22-17(19-20-21-22)25-11-15(23)10-24-16-4-2-3-13(18)9-16/h2-9,15,23H,10-11H2,1H3/t15-/m0/s1
InChIKeyWARAGLZKVBCUKN-HNNXBMFYSA-N
XLogP3.27
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-(3-bromophenoxy)-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol with MolForge

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Related Compounds

5-[2-(3-bromophenoxy)ethylsulfanyl]-1-(4-methoxyphenyl)tetrazole
CID 2659155
1-phenoxy-3-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylpropan-2-ol
CID 51057207
1-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol
CID 24579692
1-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(4-ethoxyphenoxy)propan-2-ol
CID 17475751
4-[2-hydroxy-3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile
CID 46690753
1-(3-bromophenoxy)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 55410410
(2R)-1-(3-methylphenoxy)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 40661835
4-[5-(2-hydroxy-3-propan-2-yloxypropyl)sulfanyltetrazol-1-yl]phenol
CID 60670840
1-(4-chlorophenoxy)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol
CID 24579752
1-(3-aminophenoxy)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 62268494
(2R)-1-(3-bromophenoxy)pentan-2-ol
CID 159297241
1-(4-bromophenyl)-5-[(4-methylphenyl)methylsulfanyl]tetrazole
CID 11291381

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-bromophenoxy)-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol?
The IUPAC name of (2S)-1-(3-bromophenoxy)-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol (CID 26009335) is (2S)-1-(3-bromophenoxy)-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol.
What is the SMILES notation for (2S)-1-(3-bromophenoxy)-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol?
The canonical SMILES for (2S)-1-(3-bromophenoxy)-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol is Cc1ccc(-n2nnnc2SC[C@@H](O)COc2cccc(Br)c2)cc1.
What is the InChIKey of (2S)-1-(3-bromophenoxy)-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol?
The InChIKey is WARAGLZKVBCUKN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17BrN4O2S/c1-12-5-7-14(8-6-12)22-17(19-20-21-22)25-11-15(23)10-24-16-4-2-3-13(18)9-16/h2-9,15,23H,10-11H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-1-(3-bromophenoxy)-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol?
(2S)-1-(3-bromophenoxy)-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol has a molecular weight of 421.32 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-bromophenoxy)-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol is sourced from PubChem (CID 26009335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).