1-(2,2-dimethoxyethyl)-5-[2-(1-methylimidazol-2-yl)ethylsulfanyl]tetrazole

C11H18N6O2S — CID 114531963

IUPAC1-(2,2-dimethoxyethyl)-5-[2-(1-methylimidazol-2-yl)ethylsulfanyl]tetrazole
SMILESCOC(Cn1nnnc1SCCc1nccn1C)OC
InChIInChI=1S/C11H18N6O2S/c1-16-6-5-12-9(16)4-7-20-11-13-14-15-17(11)8-10(18-2)19-3/h5-6,10H,4,7-8H2,1-3H3
InChIKeyYNUQJZHFMKARPI-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.36
Rot. Bonds8

About 1-(2,2-dimethoxyethyl)-5-[2-(1-methylimidazol-2-yl)ethylsulfanyl]tetrazole

1-(2,2-dimethoxyethyl)-5-[2-(1-methylimidazol-2-yl)ethylsulfanyl]tetrazole (PubChem CID 114531963) has the molecular formula C11H18N6O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-5-[2-(1-methylimidazol-2-yl)ethylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-5-[2-(1-methylimidazol-2-yl)ethylsulfanyl]tetrazole
PubChem CID114531963
Molecular FormulaC11H18N6O2S
Molecular Weight298.37 g/mol
Exact Mass298.12
IUPAC Name1-(2,2-dimethoxyethyl)-5-[2-(1-methylimidazol-2-yl)ethylsulfanyl]tetrazole
SMILESCOC(Cn1nnnc1SCCc1nccn1C)OC
InChIInChI=1S/C11H18N6O2S/c1-16-6-5-12-9(16)4-7-20-11-13-14-15-17(11)8-10(18-2)19-3/h5-6,10H,4,7-8H2,1-3H3
InChIKeyYNUQJZHFMKARPI-UHFFFAOYSA-N
XLogP0.36
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethoxyethyl)-5-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]tetrazole
CID 103015619
1-[2-[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanylethyl]-4-methylpiperazine
CID 82888087
1-(2,2-dimethoxyethyl)-5-[2-(3-methoxypropoxy)ethylsulfanyl]tetrazole
CID 103184249
1-(2,2-dimethoxyethyl)-5-[(1-methyltriazol-4-yl)methylsulfanyl]tetrazole
CID 107054515
2,2-dimethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]ethanamine
CID 63696362
1-(2,2-dimethoxyethyl)-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]tetrazole
CID 66153085
5-(chloromethyl)-1-methyl-2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]imidazole
CID 114533158
5-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 114528160
1-methyl-2-[3-(1-methylimidazol-2-yl)propyl]imidazole
CID 67392091
2-(3-methoxyhexyl)-1-methylimidazole;hydroiodide
CID 173490201
3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butan-2-ol
CID 107771342
N-methyl-1-(1-methylimidazol-2-yl)-N-[(1-propyltetrazol-5-yl)methyl]methanamine
CID 71943990

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-5-[2-(1-methylimidazol-2-yl)ethylsulfanyl]tetrazole?
The IUPAC name of 1-(2,2-dimethoxyethyl)-5-[2-(1-methylimidazol-2-yl)ethylsulfanyl]tetrazole (CID 114531963) is 1-(2,2-dimethoxyethyl)-5-[2-(1-methylimidazol-2-yl)ethylsulfanyl]tetrazole.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-5-[2-(1-methylimidazol-2-yl)ethylsulfanyl]tetrazole?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-5-[2-(1-methylimidazol-2-yl)ethylsulfanyl]tetrazole is COC(Cn1nnnc1SCCc1nccn1C)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-5-[2-(1-methylimidazol-2-yl)ethylsulfanyl]tetrazole?
The InChIKey is YNUQJZHFMKARPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O2S/c1-16-6-5-12-9(16)4-7-20-11-13-14-15-17(11)8-10(18-2)19-3/h5-6,10H,4,7-8H2,1-3H3.
What are the key properties of 1-(2,2-dimethoxyethyl)-5-[2-(1-methylimidazol-2-yl)ethylsulfanyl]tetrazole?
1-(2,2-dimethoxyethyl)-5-[2-(1-methylimidazol-2-yl)ethylsulfanyl]tetrazole has a molecular weight of 298.37 g/mol, XLogP of 0.36, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-5-[2-(1-methylimidazol-2-yl)ethylsulfanyl]tetrazole is sourced from PubChem (CID 114531963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).