ethyl 4-[3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]benzoate

C21H24N4O4S — CID 24579753

IUPACethyl 4-[3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(O)CSc2nnnn2-c2cccc(C)c2C)cc1
InChIInChI=1S/C21H24N4O4S/c1-4-28-20(27)16-8-10-18(11-9-16)29-12-17(26)13-30-21-22-23-24-25(21)19-7-5-6-14(2)15(19)3/h5-11,17,26H,4,12-13H2,1-3H3
InChIKeyHAPLXVMOPFCSGM-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.99
Rot. Bonds9

About ethyl 4-[3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]benzoate

ethyl 4-[3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]benzoate (PubChem CID 24579753) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is ethyl 4-[3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]benzoate
PubChem CID24579753
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Nameethyl 4-[3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(O)CSc2nnnn2-c2cccc(C)c2C)cc1
InChIInChI=1S/C21H24N4O4S/c1-4-28-20(27)16-8-10-18(11-9-16)29-12-17(26)13-30-21-22-23-24-25(21)19-7-5-6-14(2)15(19)3/h5-11,17,26H,4,12-13H2,1-3H3
InChIKeyHAPLXVMOPFCSGM-UHFFFAOYSA-N
XLogP2.99
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(4-ethoxyphenoxy)propan-2-ol
CID 17475751
1-(4-chlorophenoxy)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol
CID 24579752
ethyl 4-[(2R)-3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate
CID 30035813
1-(4-bromophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 30967494
1-[4-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 24579711
ethyl 4-[(2S)-2-hydroxybutoxy]benzoate
CID 15106108
N-benzhydryl-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 26643650
ethyl 4-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-hydroxypropoxy]benzoate
CID 67907081
ethyl 4-[(2R)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate
CID 30009390
[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl-trimethylsilane
CID 56529201
N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7647359
1-phenoxy-3-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylpropan-2-ol
CID 51057207

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]benzoate?
The IUPAC name of ethyl 4-[3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]benzoate (CID 24579753) is ethyl 4-[3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]benzoate.
What is the SMILES notation for ethyl 4-[3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]benzoate?
The canonical SMILES for ethyl 4-[3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]benzoate is CCOC(=O)c1ccc(OCC(O)CSc2nnnn2-c2cccc(C)c2C)cc1.
What is the InChIKey of ethyl 4-[3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]benzoate?
The InChIKey is HAPLXVMOPFCSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-4-28-20(27)16-8-10-18(11-9-16)29-12-17(26)13-30-21-22-23-24-25(21)19-7-5-6-14(2)15(19)3/h5-11,17,26H,4,12-13H2,1-3H3.
What are the key properties of ethyl 4-[3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]benzoate?
ethyl 4-[3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]benzoate has a molecular weight of 428.51 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 24579753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).