ethyl 1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate

C12H21N5O2S — CID 79635451

IUPACethyl 1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCCC(Sc2nnnn2C)C1
InChIInChI=1S/C12H21N5O2S/c1-4-19-10(18)12(13-2)7-5-6-9(8-12)20-11-14-15-16-17(11)3/h9,13H,4-8H2,1-3H3
InChIKeyIMALOALAZNLWJL-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.77
Rot. Bonds5

About ethyl 1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate

ethyl 1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate (PubChem CID 79635451) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is ethyl 1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
PubChem CID79635451
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC Nameethyl 1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCCC(Sc2nnnn2C)C1
InChIInChI=1S/C12H21N5O2S/c1-4-19-10(18)12(13-2)7-5-6-9(8-12)20-11-14-15-16-17(11)3/h9,13H,4-8H2,1-3H3
InChIKeyIMALOALAZNLWJL-UHFFFAOYSA-N
XLogP0.77
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
CID 79635597
3-(1-methyltetrazol-5-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79634793
ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate
CID 79634827
methyl 1-amino-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
CID 79633730
ethyl 1-(methylamino)-3-methylsulfanylcyclohexane-1-carboxylate
CID 79634657
ethyl 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxylate
CID 79634002
methyl 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79654534
ethyl 1-(methylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate
CID 106925222
methyl 1-(cyclopropylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclopentane-1-carboxylate
CID 79653447
1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carbonitrile
CID 79637008
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79633905
ethyl 3-(4-fluorophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate
CID 79653771

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate (CID 79635451) is ethyl 1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate is CCOC(=O)C1(NC)CCCC(Sc2nnnn2C)C1.
What is the InChIKey of ethyl 1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate?
The InChIKey is IMALOALAZNLWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-4-19-10(18)12(13-2)7-5-6-9(8-12)20-11-14-15-16-17(11)3/h9,13H,4-8H2,1-3H3.
What are the key properties of ethyl 1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate?
ethyl 1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate has a molecular weight of 299.40 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate is sourced from PubChem (CID 79635451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).