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

C10H18N4O3S — CID 55129036

IUPACethyl 2-amino-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
SMILESCCOC(=O)C(C)(N)CCSc1n[nH]c(=O)n1C
InChIInChI=1S/C10H18N4O3S/c1-4-17-7(15)10(2,11)5-6-18-9-13-12-8(16)14(9)3/h4-6,11H2,1-3H3,(H,12,16)
InChIKeyVJEFUALURAKCAX-UHFFFAOYSA-N
MW274.35 g/mol
LogP-0.13
Rot. Bonds6

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

ethyl 2-amino-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate (PubChem CID 55129036) has the molecular formula C10H18N4O3S and a molecular weight of 274.35 g/mol. Its IUPAC name is ethyl 2-amino-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 2-amino-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
PubChem CID55129036
Molecular FormulaC10H18N4O3S
Molecular Weight274.35 g/mol
Exact Mass274.11
IUPAC Nameethyl 2-amino-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
SMILESCCOC(=O)C(C)(N)CCSc1n[nH]c(=O)n1C
InChIInChI=1S/C10H18N4O3S/c1-4-17-7(15)10(2,11)5-6-18-9-13-12-8(16)14(9)3/h4-6,11H2,1-3H3,(H,12,16)
InChIKeyVJEFUALURAKCAX-UHFFFAOYSA-N
XLogP-0.13
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-amino-2-methyl-4-[(4-methyl-5-oxo-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 ethyl 2-amino-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The IUPAC name of ethyl 2-amino-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate (CID 55129036) is ethyl 2-amino-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate.
What is the SMILES notation for ethyl 2-amino-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The canonical SMILES for ethyl 2-amino-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate is CCOC(=O)C(C)(N)CCSc1n[nH]c(=O)n1C.
What is the InChIKey of ethyl 2-amino-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The InChIKey is VJEFUALURAKCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O3S/c1-4-17-7(15)10(2,11)5-6-18-9-13-12-8(16)14(9)3/h4-6,11H2,1-3H3,(H,12,16).
What are the key properties of ethyl 2-amino-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
ethyl 2-amino-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate has a molecular weight of 274.35 g/mol, XLogP of -0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate is sourced from PubChem (CID 55129036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).