2-[[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanylmethyl]-3-methylpyridine

C12H17N5O2S — CID 115982457

IUPAC2-[[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanylmethyl]-3-methylpyridine
SMILESCOC(Cn1nnnc1SCc1ncccc1C)OC
InChIInChI=1S/C12H17N5O2S/c1-9-5-4-6-13-10(9)8-20-12-14-15-16-17(12)7-11(18-2)19-3/h4-6,11H,7-8H2,1-3H3
InChIKeyWTKRKEHHKIQSKN-UHFFFAOYSA-N
MW295.37 g/mol
LogP1.29
Rot. Bonds7

About 2-[[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanylmethyl]-3-methylpyridine

2-[[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanylmethyl]-3-methylpyridine (PubChem CID 115982457) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 2-[[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanylmethyl]-3-methylpyridine.

Molecular Properties

Compound Name2-[[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanylmethyl]-3-methylpyridine
PubChem CID115982457
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name2-[[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanylmethyl]-3-methylpyridine
SMILESCOC(Cn1nnnc1SCc1ncccc1C)OC
InChIInChI=1S/C12H17N5O2S/c1-9-5-4-6-13-10(9)8-20-12-14-15-16-17(12)7-11(18-2)19-3/h4-6,11H,7-8H2,1-3H3
InChIKeyWTKRKEHHKIQSKN-UHFFFAOYSA-N
XLogP1.29
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanylmethyl]-3-methylpyridine?
The IUPAC name of 2-[[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanylmethyl]-3-methylpyridine (CID 115982457) is 2-[[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanylmethyl]-3-methylpyridine.
What is the SMILES notation for 2-[[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanylmethyl]-3-methylpyridine?
The canonical SMILES for 2-[[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanylmethyl]-3-methylpyridine is COC(Cn1nnnc1SCc1ncccc1C)OC.
What is the InChIKey of 2-[[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanylmethyl]-3-methylpyridine?
The InChIKey is WTKRKEHHKIQSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-9-5-4-6-13-10(9)8-20-12-14-15-16-17(12)7-11(18-2)19-3/h4-6,11H,7-8H2,1-3H3.
What are the key properties of 2-[[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanylmethyl]-3-methylpyridine?
2-[[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanylmethyl]-3-methylpyridine has a molecular weight of 295.37 g/mol, XLogP of 1.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanylmethyl]-3-methylpyridine is sourced from PubChem (CID 115982457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).