1-(2,2-dimethoxyethyl)-5-[(1-methyltriazol-4-yl)methylsulfanyl]tetrazole

C9H15N7O2S — CID 107054515

IUPAC1-(2,2-dimethoxyethyl)-5-[(1-methyltriazol-4-yl)methylsulfanyl]tetrazole
SMILESCOC(Cn1nnnc1SCc1cn(C)nn1)OC
InChIInChI=1S/C9H15N7O2S/c1-15-4-7(10-13-15)6-19-9-11-12-14-16(9)5-8(17-2)18-3/h4,8H,5-6H2,1-3H3
InChIKeyXQYBILKKVFSAHZ-UHFFFAOYSA-N
MW285.33 g/mol
LogP-0.29
Rot. Bonds7

About 1-(2,2-dimethoxyethyl)-5-[(1-methyltriazol-4-yl)methylsulfanyl]tetrazole

1-(2,2-dimethoxyethyl)-5-[(1-methyltriazol-4-yl)methylsulfanyl]tetrazole (PubChem CID 107054515) has the molecular formula C9H15N7O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-5-[(1-methyltriazol-4-yl)methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-5-[(1-methyltriazol-4-yl)methylsulfanyl]tetrazole
PubChem CID107054515
Molecular FormulaC9H15N7O2S
Molecular Weight285.33 g/mol
Exact Mass285.10
IUPAC Name1-(2,2-dimethoxyethyl)-5-[(1-methyltriazol-4-yl)methylsulfanyl]tetrazole
SMILESCOC(Cn1nnnc1SCc1cn(C)nn1)OC
InChIInChI=1S/C9H15N7O2S/c1-15-4-7(10-13-15)6-19-9-11-12-14-16(9)5-8(17-2)18-3/h4,8H,5-6H2,1-3H3
InChIKeyXQYBILKKVFSAHZ-UHFFFAOYSA-N
XLogP-0.29
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-methylidenebutylsulfanyl)tetrazole
CID 66037128
2-[[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanylmethyl]-3-methylpyridine
CID 115982457
1-(2,2-dimethoxyethyl)-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]tetrazole
CID 66153085
1-[2-[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanylethyl]-4-methylpiperazine
CID 82888087
1-(2,2-dimethoxyethyl)-5-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]tetrazole
CID 103015619
1-(2,2-dimethoxyethyl)-5-[2-(1-methylimidazol-2-yl)ethylsulfanyl]tetrazole
CID 114531963
1-(2,2-dimethoxyethyl)-5-[2-(3-methoxypropoxy)ethylsulfanyl]tetrazole
CID 103184249
6-[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylhexanenitrile
CID 106714598
4-(1-methoxyethoxymethyl)-1-methyltriazole
CID 174763188
5-methyl-1-[(1-methyltriazol-4-yl)methyl]tetrazole
CID 130616524
2-[(1-methyltriazol-4-yl)methylsulfanyl]ethanol
CID 103866287
1-(4-methoxyphenyl)-2-(1-methyltriazol-4-yl)ethanamine
CID 107048287

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-5-[(1-methyltriazol-4-yl)methylsulfanyl]tetrazole?
The IUPAC name of 1-(2,2-dimethoxyethyl)-5-[(1-methyltriazol-4-yl)methylsulfanyl]tetrazole (CID 107054515) is 1-(2,2-dimethoxyethyl)-5-[(1-methyltriazol-4-yl)methylsulfanyl]tetrazole.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-5-[(1-methyltriazol-4-yl)methylsulfanyl]tetrazole?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-5-[(1-methyltriazol-4-yl)methylsulfanyl]tetrazole is COC(Cn1nnnc1SCc1cn(C)nn1)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-5-[(1-methyltriazol-4-yl)methylsulfanyl]tetrazole?
The InChIKey is XQYBILKKVFSAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N7O2S/c1-15-4-7(10-13-15)6-19-9-11-12-14-16(9)5-8(17-2)18-3/h4,8H,5-6H2,1-3H3.
What are the key properties of 1-(2,2-dimethoxyethyl)-5-[(1-methyltriazol-4-yl)methylsulfanyl]tetrazole?
1-(2,2-dimethoxyethyl)-5-[(1-methyltriazol-4-yl)methylsulfanyl]tetrazole has a molecular weight of 285.33 g/mol, XLogP of -0.29, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-5-[(1-methyltriazol-4-yl)methylsulfanyl]tetrazole is sourced from PubChem (CID 107054515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).