1-(2,2-dimethoxyethyl)-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]tetrazole

C12H20N6O2S — CID 66153085

IUPAC1-(2,2-dimethoxyethyl)-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]tetrazole
SMILESCOC(Cn1nnnc1SCc1cncn1C(C)C)OC
InChIInChI=1S/C12H20N6O2S/c1-9(2)17-8-13-5-10(17)7-21-12-14-15-16-18(12)6-11(19-3)20-4/h5,8-9,11H,6-7H2,1-4H3
InChIKeyXAAGPVFWOCNHRX-UHFFFAOYSA-N
MW312.40 g/mol
LogP1.36
Rot. Bonds8

About 1-(2,2-dimethoxyethyl)-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]tetrazole

1-(2,2-dimethoxyethyl)-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]tetrazole (PubChem CID 66153085) has the molecular formula C12H20N6O2S and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]tetrazole
PubChem CID66153085
Molecular FormulaC12H20N6O2S
Molecular Weight312.40 g/mol
Exact Mass312.14
IUPAC Name1-(2,2-dimethoxyethyl)-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]tetrazole
SMILESCOC(Cn1nnnc1SCc1cncn1C(C)C)OC
InChIInChI=1S/C12H20N6O2S/c1-9(2)17-8-13-5-10(17)7-21-12-14-15-16-18(12)6-11(19-3)20-4/h5,8-9,11H,6-7H2,1-4H3
InChIKeyXAAGPVFWOCNHRX-UHFFFAOYSA-N
XLogP1.36
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 51.36
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-[(1-methyltriazol-4-yl)methylsulfanyl]tetrazole
CID 107054515
4-propan-2-yl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-amine
CID 66153258
2-[[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanylmethyl]-3-methylpyridine
CID 115982457
1-(2,2-dimethoxyethyl)-5-(2-methylidenebutylsulfanyl)tetrazole
CID 66037128
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
2-[4-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine;dihydrochloride
CID 154907589
1-(2,2-dimethoxyethyl)-5-[2-(1-methylimidazol-2-yl)ethylsulfanyl]tetrazole
CID 114531963
6-[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylhexanenitrile
CID 106714598
5-(2,3-dimethylbutyl)-1-propan-2-ylimidazole
CID 59650396
[4-benzyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;dihydrochloride
CID 154905557

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]tetrazole?
The IUPAC name of 1-(2,2-dimethoxyethyl)-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]tetrazole (CID 66153085) is 1-(2,2-dimethoxyethyl)-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]tetrazole.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]tetrazole?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]tetrazole is COC(Cn1nnnc1SCc1cncn1C(C)C)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]tetrazole?
The InChIKey is XAAGPVFWOCNHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2S/c1-9(2)17-8-13-5-10(17)7-21-12-14-15-16-18(12)6-11(19-3)20-4/h5,8-9,11H,6-7H2,1-4H3.
What are the key properties of 1-(2,2-dimethoxyethyl)-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]tetrazole?
1-(2,2-dimethoxyethyl)-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]tetrazole has a molecular weight of 312.40 g/mol, XLogP of 1.36, 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-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]tetrazole is sourced from PubChem (CID 66153085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).