1-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(4-ethoxyphenoxy)propan-2-ol

C20H24N4O3S — CID 17475751

IUPAC1-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(4-ethoxyphenoxy)propan-2-ol
SMILESCCOc1ccc(OCC(O)CSc2nnnn2-c2cccc(C)c2C)cc1
InChIInChI=1S/C20H24N4O3S/c1-4-26-17-8-10-18(11-9-17)27-12-16(25)13-28-20-21-22-23-24(20)19-7-5-6-14(2)15(19)3/h5-11,16,25H,4,12-13H2,1-3H3
InChIKeyHWYYZPPYZQDEBZ-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.21
Rot. Bonds9

About 1-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(4-ethoxyphenoxy)propan-2-ol

1-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(4-ethoxyphenoxy)propan-2-ol (PubChem CID 17475751) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(4-ethoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(4-ethoxyphenoxy)propan-2-ol
PubChem CID17475751
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name1-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(4-ethoxyphenoxy)propan-2-ol
SMILESCCOc1ccc(OCC(O)CSc2nnnn2-c2cccc(C)c2C)cc1
InChIInChI=1S/C20H24N4O3S/c1-4-26-17-8-10-18(11-9-17)27-12-16(25)13-28-20-21-22-23-24(20)19-7-5-6-14(2)15(19)3/h5-11,16,25H,4,12-13H2,1-3H3
InChIKeyHWYYZPPYZQDEBZ-UHFFFAOYSA-N
XLogP3.21
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-chlorophenoxy)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol
CID 24579752
ethyl 4-[3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]benzoate
CID 24579753
[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl-trimethylsilane
CID 56529201
(2S)-1-(3-bromophenoxy)-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol
CID 26009335
N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7647359
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
N-benzhydryl-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 26643650
4-[2-hydroxy-3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile
CID 46690753
3-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile
CID 60515030
1-(1-tert-butyltetrazol-5-yl)sulfanyl-3-(4-chlorophenoxy)propan-2-ol
CID 17482802

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(4-ethoxyphenoxy)propan-2-ol?
The IUPAC name of 1-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(4-ethoxyphenoxy)propan-2-ol (CID 17475751) is 1-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(4-ethoxyphenoxy)propan-2-ol.
What is the SMILES notation for 1-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(4-ethoxyphenoxy)propan-2-ol?
The canonical SMILES for 1-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(4-ethoxyphenoxy)propan-2-ol is CCOc1ccc(OCC(O)CSc2nnnn2-c2cccc(C)c2C)cc1.
What is the InChIKey of 1-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(4-ethoxyphenoxy)propan-2-ol?
The InChIKey is HWYYZPPYZQDEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-4-26-17-8-10-18(11-9-17)27-12-16(25)13-28-20-21-22-23-24(20)19-7-5-6-14(2)15(19)3/h5-11,16,25H,4,12-13H2,1-3H3.
What are the key properties of 1-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(4-ethoxyphenoxy)propan-2-ol?
1-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(4-ethoxyphenoxy)propan-2-ol has a molecular weight of 400.50 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(4-ethoxyphenoxy)propan-2-ol is sourced from PubChem (CID 17475751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).