methyl 2-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanoate

C11H20N4O2S — CID 104603903

IUPACmethyl 2-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanoate
SMILESCOC(=O)C(C)(N)CCCCSc1ncnn1C
InChIInChI=1S/C11H20N4O2S/c1-11(12,9(16)17-3)6-4-5-7-18-10-13-8-14-15(10)2/h8H,4-7,12H2,1-3H3
InChIKeyCMYMLLXOJFLFBG-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.97
Rot. Bonds7

About methyl 2-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanoate

methyl 2-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanoate (PubChem CID 104603903) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is methyl 2-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanoate
PubChem CID104603903
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC Namemethyl 2-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanoate
SMILESCOC(=O)C(C)(N)CCCCSc1ncnn1C
InChIInChI=1S/C11H20N4O2S/c1-11(12,9(16)17-3)6-4-5-7-18-10-13-8-14-15(10)2/h8H,4-7,12H2,1-3H3
InChIKeyCMYMLLXOJFLFBG-UHFFFAOYSA-N
XLogP0.97
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanoate?
The IUPAC name of methyl 2-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanoate (CID 104603903) is methyl 2-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanoate.
What is the SMILES notation for methyl 2-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanoate?
The canonical SMILES for methyl 2-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanoate is COC(=O)C(C)(N)CCCCSc1ncnn1C.
What is the InChIKey of methyl 2-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanoate?
The InChIKey is CMYMLLXOJFLFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-11(12,9(16)17-3)6-4-5-7-18-10-13-8-14-15(10)2/h8H,4-7,12H2,1-3H3.
What are the key properties of methyl 2-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanoate?
methyl 2-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanoate has a molecular weight of 272.37 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanoate is sourced from PubChem (CID 104603903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).