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

C12H22N4O3S — CID 62884685

IUPACmethyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate
SMILESCCn1c(SCCCC(C)(NC)C(=O)OC)n[nH]c1=O
InChIInChI=1S/C12H22N4O3S/c1-5-16-10(18)14-15-11(16)20-8-6-7-12(2,13-3)9(17)19-4/h13H,5-8H2,1-4H3,(H,14,18)
InChIKeySGXABNCIOQJCCC-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.61
Rot. Bonds8

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

methyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate (PubChem CID 62884685) has the molecular formula C12H22N4O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is methyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate.

Molecular Properties

Compound Namemethyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate
PubChem CID62884685
Molecular FormulaC12H22N4O3S
Molecular Weight302.40 g/mol
Exact Mass302.14
IUPAC Namemethyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate
SMILESCCn1c(SCCCC(C)(NC)C(=O)OC)n[nH]c1=O
InChIInChI=1S/C12H22N4O3S/c1-5-16-10(18)14-15-11(16)20-8-6-7-12(2,13-3)9(17)19-4/h13H,5-8H2,1-4H3,(H,14,18)
InChIKeySGXABNCIOQJCCC-UHFFFAOYSA-N
XLogP0.61
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

methyl 2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoate
CID 62883637
2-(ethylamino)-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanamide
CID 62882219
2-(ethylamino)-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid
CID 62883636
methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate
CID 62883112
methyl 2-methyl-2-(methylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoate
CID 107786611
methyl 2-methyl-2-(methylamino)-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 55128909
2-ethyl-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)pentanenitrile
CID 106805369
2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid
CID 62883988
2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid
CID 55129288
2-ethyl-2-(methylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
CID 106807518
3-(9-bromononylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one
CID 105343474
2-(ethylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanenitrile
CID 62884326

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate?
The IUPAC name of methyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate (CID 62884685) is methyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate.
What is the SMILES notation for methyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate?
The canonical SMILES for methyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate is CCn1c(SCCCC(C)(NC)C(=O)OC)n[nH]c1=O.
What is the InChIKey of methyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate?
The InChIKey is SGXABNCIOQJCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3S/c1-5-16-10(18)14-15-11(16)20-8-6-7-12(2,13-3)9(17)19-4/h13H,5-8H2,1-4H3,(H,14,18).
What are the key properties of methyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate?
methyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate has a molecular weight of 302.40 g/mol, XLogP of 0.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 62884685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).