ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate

C13H24N4O2S — CID 64703746

IUPACethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate
SMILESCCOC(=O)C(C)(CC(C)Sc1nnc(C)n1C)NC
InChIInChI=1S/C13H24N4O2S/c1-7-19-11(18)13(4,14-5)8-9(2)20-12-16-15-10(3)17(12)6/h9,14H,7-8H2,1-6H3
InChIKeyVQKZNAJNNVKQJA-UHFFFAOYSA-N
MW300.43 g/mol
LogP1.54
Rot. Bonds7

About ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate

ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate (PubChem CID 64703746) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate.

Molecular Properties

Compound Nameethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate
PubChem CID64703746
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC Nameethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate
SMILESCCOC(=O)C(C)(CC(C)Sc1nnc(C)n1C)NC
InChIInChI=1S/C13H24N4O2S/c1-7-19-11(18)13(4,14-5)8-9(2)20-12-16-15-10(3)17(12)6/h9,14H,7-8H2,1-6H3
InChIKeyVQKZNAJNNVKQJA-UHFFFAOYSA-N
XLogP1.54
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate?
The IUPAC name of ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate (CID 64703746) is ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate.
What is the SMILES notation for ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate?
The canonical SMILES for ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate is CCOC(=O)C(C)(CC(C)Sc1nnc(C)n1C)NC.
What is the InChIKey of ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate?
The InChIKey is VQKZNAJNNVKQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-7-19-11(18)13(4,14-5)8-9(2)20-12-16-15-10(3)17(12)6/h9,14H,7-8H2,1-6H3.
What are the key properties of ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate?
ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate has a molecular weight of 300.43 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 64703746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).