ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(methylamino)cyclopentane-1-carboxylate

C13H22N4O2 — CID 79651185

IUPACethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(methylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCC(n2nc(C)nc2C)C1
InChIInChI=1S/C13H22N4O2/c1-5-19-12(18)13(14-4)7-6-11(8-13)17-10(3)15-9(2)16-17/h11,14H,5-8H2,1-4H3
InChIKeyDQIMDNYZESLAST-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.14
Rot. Bonds4

About ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(methylamino)cyclopentane-1-carboxylate

ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(methylamino)cyclopentane-1-carboxylate (PubChem CID 79651185) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(methylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(methylamino)cyclopentane-1-carboxylate
PubChem CID79651185
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Nameethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(methylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCC(n2nc(C)nc2C)C1
InChIInChI=1S/C13H22N4O2/c1-5-19-12(18)13(14-4)7-6-11(8-13)17-10(3)15-9(2)16-17/h11,14H,5-8H2,1-4H3
InChIKeyDQIMDNYZESLAST-UHFFFAOYSA-N
XLogP1.14
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(methylamino)-3-pyrrolidin-1-ylcyclopentane-1-carboxylate
CID 79649541
ethyl 1-(methylamino)-3-(3,4,5-trimethylpyrazol-1-yl)cyclohexane-1-carboxylate
CID 79634253
ethyl 3-(3,5-dimethylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate
CID 79641995
methyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79634263
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(propylamino)cyclohexane-1-carboxamide
CID 79637454
ethyl 1-(methylamino)-3-(4-propylpiperazin-1-yl)cyclopentane-1-carboxylate
CID 79645136
ethyl 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(ethylamino)cyclopentane-1-carboxylate
CID 79646189
ethyl 1-(methylamino)-3-[4-(trifluoromethyl)pyrazol-1-yl]cyclopentane-1-carboxylate
CID 79646418
ethyl 3-[ethyl(methyl)amino]-1-(methylamino)cyclopentane-1-carboxylate
CID 79654804
ethyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate
CID 79638065
ethyl 1-(methylamino)-3-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylate
CID 79636962
methyl 3-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate
CID 79634428

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(methylamino)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(methylamino)cyclopentane-1-carboxylate (CID 79651185) is ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(methylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(methylamino)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(methylamino)cyclopentane-1-carboxylate is CCOC(=O)C1(NC)CCC(n2nc(C)nc2C)C1.
What is the InChIKey of ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(methylamino)cyclopentane-1-carboxylate?
The InChIKey is DQIMDNYZESLAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-5-19-12(18)13(14-4)7-6-11(8-13)17-10(3)15-9(2)16-17/h11,14H,5-8H2,1-4H3.
What are the key properties of ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(methylamino)cyclopentane-1-carboxylate?
ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(methylamino)cyclopentane-1-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(methylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 79651185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).