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

C9H16N4O2S — CID 63033814

IUPACmethyl 2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
SMILESCNC(CCSc1n[nH]c(C)n1)C(=O)OC
InChIInChI=1S/C9H16N4O2S/c1-6-11-9(13-12-6)16-5-4-7(10-2)8(14)15-3/h7,10H,4-5H2,1-3H3,(H,11,12,13)
InChIKeyUJALFBTWUGOKBM-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.36
Rot. Bonds6

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

methyl 2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate (PubChem CID 63033814) has the molecular formula C9H16N4O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is methyl 2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
PubChem CID63033814
Molecular FormulaC9H16N4O2S
Molecular Weight244.32 g/mol
Exact Mass244.10
IUPAC Namemethyl 2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
SMILESCNC(CCSc1n[nH]c(C)n1)C(=O)OC
InChIInChI=1S/C9H16N4O2S/c1-6-11-9(13-12-6)16-5-4-7(10-2)8(14)15-3/h7,10H,4-5H2,1-3H3,(H,11,12,13)
InChIKeyUJALFBTWUGOKBM-UHFFFAOYSA-N
XLogP0.36
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]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 2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The IUPAC name of methyl 2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate (CID 63033814) is methyl 2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl 2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The canonical SMILES for methyl 2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate is CNC(CCSc1n[nH]c(C)n1)C(=O)OC.
What is the InChIKey of methyl 2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The InChIKey is UJALFBTWUGOKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S/c1-6-11-9(13-12-6)16-5-4-7(10-2)8(14)15-3/h7,10H,4-5H2,1-3H3,(H,11,12,13).
What are the key properties of methyl 2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
methyl 2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate has a molecular weight of 244.32 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate is sourced from PubChem (CID 63033814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).