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

C10H18N4O2S — CID 55194184

IUPACmethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate
SMILESCNC(CCSc1nnc(C)n1C)C(=O)OC
InChIInChI=1S/C10H18N4O2S/c1-7-12-13-10(14(7)3)17-6-5-8(11-2)9(15)16-4/h8,11H,5-6H2,1-4H3
InChIKeyBIYRCIYEOCJTHH-UHFFFAOYSA-N
MW258.35 g/mol
LogP0.37
Rot. Bonds6

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

methyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate (PubChem CID 55194184) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is methyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate
PubChem CID55194184
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Namemethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate
SMILESCNC(CCSc1nnc(C)n1C)C(=O)OC
InChIInChI=1S/C10H18N4O2S/c1-7-12-13-10(14(7)3)17-6-5-8(11-2)9(15)16-4/h8,11H,5-6H2,1-4H3
InChIKeyBIYRCIYEOCJTHH-UHFFFAOYSA-N
XLogP0.37
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate 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 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate?
The IUPAC name of methyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate (CID 55194184) is methyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate.
What is the SMILES notation for methyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate?
The canonical SMILES for methyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate is CNC(CCSc1nnc(C)n1C)C(=O)OC.
What is the InChIKey of methyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate?
The InChIKey is BIYRCIYEOCJTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-7-12-13-10(14(7)3)17-6-5-8(11-2)9(15)16-4/h8,11H,5-6H2,1-4H3.
What are the key properties of methyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate?
methyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate has a molecular weight of 258.35 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate is sourced from PubChem (CID 55194184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).