methyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanoate

C11H20N4O2S — CID 55193233

IUPACmethyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanoate
SMILESCOC(=O)C(C)(N)CCCSc1nnc(C)n1C
InChIInChI=1S/C11H20N4O2S/c1-8-13-14-10(15(8)3)18-7-5-6-11(2,12)9(16)17-4/h5-7,12H2,1-4H3
InChIKeyUKSSYKFPDIFEPW-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.89
Rot. Bonds6

About methyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanoate

methyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanoate (PubChem CID 55193233) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is methyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanoate
PubChem CID55193233
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC Namemethyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanoate
SMILESCOC(=O)C(C)(N)CCCSc1nnc(C)n1C
InChIInChI=1S/C11H20N4O2S/c1-8-13-14-10(15(8)3)18-7-5-6-11(2,12)9(16)17-4/h5-7,12H2,1-4H3
InChIKeyUKSSYKFPDIFEPW-UHFFFAOYSA-N
XLogP0.89
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.89
H-Bond Donors ≤ 51
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 methyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanoate?
The IUPAC name of methyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanoate (CID 55193233) is methyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanoate.
What is the SMILES notation for methyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanoate?
The canonical SMILES for methyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanoate is COC(=O)C(C)(N)CCCSc1nnc(C)n1C.
What is the InChIKey of methyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanoate?
The InChIKey is UKSSYKFPDIFEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-8-13-14-10(15(8)3)18-7-5-6-11(2,12)9(16)17-4/h5-7,12H2,1-4H3.
What are the key properties of methyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanoate?
methyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanoate has a molecular weight of 272.37 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanoate is sourced from PubChem (CID 55193233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).