1-(2,2-dimethoxyethyl)-5-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]tetrazole

C11H18N6O2S — CID 103015619

IUPAC1-(2,2-dimethoxyethyl)-5-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]tetrazole
SMILESCOC(Cn1nnnc1SCCc1ccnn1C)OC
InChIInChI=1S/C11H18N6O2S/c1-16-9(4-6-12-16)5-7-20-11-13-14-15-17(11)8-10(18-2)19-3/h4,6,10H,5,7-8H2,1-3H3
InChIKeyCMULGRWPGBSUFY-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.36
Rot. Bonds8

About 1-(2,2-dimethoxyethyl)-5-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]tetrazole

1-(2,2-dimethoxyethyl)-5-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]tetrazole (PubChem CID 103015619) has the molecular formula C11H18N6O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-5-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-5-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]tetrazole
PubChem CID103015619
Molecular FormulaC11H18N6O2S
Molecular Weight298.37 g/mol
Exact Mass298.12
IUPAC Name1-(2,2-dimethoxyethyl)-5-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]tetrazole
SMILESCOC(Cn1nnnc1SCCc1ccnn1C)OC
InChIInChI=1S/C11H18N6O2S/c1-16-9(4-6-12-16)5-7-20-11-13-14-15-17(11)8-10(18-2)19-3/h4,6,10H,5,7-8H2,1-3H3
InChIKeyCMULGRWPGBSUFY-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-(1-methylimidazol-2-yl)ethylsulfanyl]tetrazole
CID 114531963
1-[2-[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanylethyl]-4-methylpiperazine
CID 82888087
5-[2-[4-(dimethoxymethyl)phenyl]sulfanylethyl]-1-methylpyrazole
CID 103015623
1-(2,2-dimethoxyethyl)-5-[(1-methyltriazol-4-yl)methylsulfanyl]tetrazole
CID 107054515
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-(3-methoxypropoxy)ethylsulfanyl]tetrazole
CID 103184249
1-[2-(2-methylpyrazol-3-yl)ethyl]tetrazol-5-amine
CID 103012189
1-(2,2-dimethoxyethyl)-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]tetrazole
CID 66153085
6-[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylhexanenitrile
CID 106714598
4-methyl-3-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline
CID 103003186
4-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]phenol
CID 103013437

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-5-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]tetrazole?
The IUPAC name of 1-(2,2-dimethoxyethyl)-5-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]tetrazole (CID 103015619) is 1-(2,2-dimethoxyethyl)-5-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]tetrazole.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-5-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]tetrazole?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-5-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]tetrazole is COC(Cn1nnnc1SCCc1ccnn1C)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-5-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]tetrazole?
The InChIKey is CMULGRWPGBSUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O2S/c1-16-9(4-6-12-16)5-7-20-11-13-14-15-17(11)8-10(18-2)19-3/h4,6,10H,5,7-8H2,1-3H3.
What are the key properties of 1-(2,2-dimethoxyethyl)-5-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]tetrazole?
1-(2,2-dimethoxyethyl)-5-[2-(2-methylpyrazol-3-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-(2-methylpyrazol-3-yl)ethylsulfanyl]tetrazole is sourced from PubChem (CID 103015619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).