ethyl 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxylate

C12H20N4O2S — CID 79634002

IUPACethyl 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCCC(Sc2ncn[nH]2)C1
InChIInChI=1S/C12H20N4O2S/c1-3-18-10(17)12(13-2)6-4-5-9(7-12)19-11-14-8-15-16-11/h8-9,13H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyUEBSNIYHVOBIHE-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.36
Rot. Bonds5

About ethyl 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxylate

ethyl 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxylate (PubChem CID 79634002) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxylate
PubChem CID79634002
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Nameethyl 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCCC(Sc2ncn[nH]2)C1
InChIInChI=1S/C12H20N4O2S/c1-3-18-10(17)12(13-2)6-4-5-9(7-12)19-11-14-8-15-16-11/h8-9,13H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyUEBSNIYHVOBIHE-UHFFFAOYSA-N
XLogP1.36
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclopentane-1-carboxylic acid
CID 79654001
ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate
CID 79634827
ethyl 1-(methylamino)-3-methylsulfanylcyclohexane-1-carboxylate
CID 79634657
ethyl 1-(methylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate
CID 106925222
ethyl 1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
CID 79635451
1-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxamide
CID 79634964
ethyl 3-(4-fluorophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate
CID 79653771
ethyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylate
CID 79656323
ethyl 3-(2,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate
CID 79645238
methyl 1-(methylamino)-3-pyrimidin-4-ylsulfanylcyclohexane-1-carboxylate
CID 79633907
ethyl 1-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
CID 79635597
ethyl 1-(methylamino)-3-(3,4,5-trimethylpyrazol-1-yl)cyclohexane-1-carboxylate
CID 79634253

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxylate (CID 79634002) is ethyl 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxylate is CCOC(=O)C1(NC)CCCC(Sc2ncn[nH]2)C1.
What is the InChIKey of ethyl 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxylate?
The InChIKey is UEBSNIYHVOBIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-3-18-10(17)12(13-2)6-4-5-9(7-12)19-11-14-8-15-16-11/h8-9,13H,3-7H2,1-2H3,(H,14,15,16).
What are the key properties of ethyl 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxylate?
ethyl 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxylate has a molecular weight of 284.38 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 79634002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).