1-(4-chlorophenoxy)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol

C18H19ClN4O2S — CID 24579752

IUPAC1-(4-chlorophenoxy)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol
SMILESCc1cccc(-n2nnnc2SCC(O)COc2ccc(Cl)cc2)c1C
InChIInChI=1S/C18H19ClN4O2S/c1-12-4-3-5-17(13(12)2)23-18(20-21-22-23)26-11-15(24)10-25-16-8-6-14(19)7-9-16/h3-9,15,24H,10-11H2,1-2H3
InChIKeySAQPHTWHHOUQQM-UHFFFAOYSA-N
MW390.90 g/mol
LogP3.46
Rot. Bonds7

About 1-(4-chlorophenoxy)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol

1-(4-chlorophenoxy)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol (PubChem CID 24579752) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol
PubChem CID24579752
Molecular FormulaC18H19ClN4O2S
Molecular Weight390.90 g/mol
Exact Mass390.09
IUPAC Name1-(4-chlorophenoxy)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol
SMILESCc1cccc(-n2nnnc2SCC(O)COc2ccc(Cl)cc2)c1C
InChIInChI=1S/C18H19ClN4O2S/c1-12-4-3-5-17(13(12)2)23-18(20-21-22-23)26-11-15(24)10-25-16-8-6-14(19)7-9-16/h3-9,15,24H,10-11H2,1-2H3
InChIKeySAQPHTWHHOUQQM-UHFFFAOYSA-N
XLogP3.46
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(4-ethoxyphenoxy)propan-2-ol
CID 17475751
ethyl 4-[3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]benzoate
CID 24579753
1-(1-tert-butyltetrazol-5-yl)sulfanyl-3-(4-chlorophenoxy)propan-2-ol
CID 17482802
(2S)-1-(1-tert-butyltetrazol-5-yl)sulfanyl-3-(4-chlorophenoxy)propan-2-ol
CID 26011750
[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl-trimethylsilane
CID 56529201
1-(4-chlorophenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 24573877
(2S)-1-(3-bromophenoxy)-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol
CID 26009335
1-(4-chlorophenoxy)-3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 75858586
1-(2,3-dimethylphenyl)-5-methylsulfanyltetrazole
CID 60519571
3-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
CID 27025355
1-phenoxy-3-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylpropan-2-ol
CID 51057207
1-(2,3-dimethylphenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole
CID 8798481

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol?
The IUPAC name of 1-(4-chlorophenoxy)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol (CID 24579752) is 1-(4-chlorophenoxy)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol.
What is the SMILES notation for 1-(4-chlorophenoxy)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol?
The canonical SMILES for 1-(4-chlorophenoxy)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol is Cc1cccc(-n2nnnc2SCC(O)COc2ccc(Cl)cc2)c1C.
What is the InChIKey of 1-(4-chlorophenoxy)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol?
The InChIKey is SAQPHTWHHOUQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c1-12-4-3-5-17(13(12)2)23-18(20-21-22-23)26-11-15(24)10-25-16-8-6-14(19)7-9-16/h3-9,15,24H,10-11H2,1-2H3.
What are the key properties of 1-(4-chlorophenoxy)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol?
1-(4-chlorophenoxy)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol has a molecular weight of 390.90 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol is sourced from PubChem (CID 24579752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).