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

C13H24N4O3S — CID 62882042

IUPACethyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate
SMILESCCOC(=O)C(C)(CCCSc1n[nH]c(=O)n1CC)NC
InChIInChI=1S/C13H24N4O3S/c1-5-17-11(19)15-16-12(17)21-9-7-8-13(3,14-4)10(18)20-6-2/h14H,5-9H2,1-4H3,(H,15,19)
InChIKeyMFQVOBVDGSZSNE-UHFFFAOYSA-N
MW316.43 g/mol
LogP1.00
Rot. Bonds9

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

ethyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate (PubChem CID 62882042) has the molecular formula C13H24N4O3S and a molecular weight of 316.43 g/mol. Its IUPAC name is ethyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate.

Molecular Properties

Compound Nameethyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate
PubChem CID62882042
Molecular FormulaC13H24N4O3S
Molecular Weight316.43 g/mol
Exact Mass316.16
IUPAC Nameethyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate
SMILESCCOC(=O)C(C)(CCCSc1n[nH]c(=O)n1CC)NC
InChIInChI=1S/C13H24N4O3S/c1-5-17-11(19)15-16-12(17)21-9-7-8-13(3,14-4)10(18)20-6-2/h14H,5-9H2,1-4H3,(H,15,19)
InChIKeyMFQVOBVDGSZSNE-UHFFFAOYSA-N
XLogP1.00
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate?
The IUPAC name of ethyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate (CID 62882042) is ethyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate.
What is the SMILES notation for ethyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate?
The canonical SMILES for ethyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate is CCOC(=O)C(C)(CCCSc1n[nH]c(=O)n1CC)NC.
What is the InChIKey of ethyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate?
The InChIKey is MFQVOBVDGSZSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3S/c1-5-17-11(19)15-16-12(17)21-9-7-8-13(3,14-4)10(18)20-6-2/h14H,5-9H2,1-4H3,(H,15,19).
What are the key properties of ethyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate?
ethyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate has a molecular weight of 316.43 g/mol, XLogP of 1.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 62882042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).