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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Related Compounds

1-(2,2-dimethoxyethyl)-5-[(1-methyltriazol-4-yl)methylsulfanyl]tetrazole
CID 107054515
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-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]tetrazole
CID 66153085
1-(2,2-dimethoxyethyl)-5-(2-methylidenebutylsulfanyl)tetrazole
CID 66037128
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
6-[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylhexanenitrile
CID 106714598
2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]aniline
CID 112650543
3-chloro-4-methyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]quinoline
CID 18130303
2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxy-3,5-dimethylpyridine
CID 56790276
2-[(4-bromophenyl)sulfanylmethyl]-3-methylpyridine;hydrochloride
CID 13058717

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).