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

C10H18N4O3S — CID 55129049

IUPACmethyl 2-amino-2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)(N)CSc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C10H18N4O3S/c1-6(2)14-8(16)12-13-9(14)18-5-10(3,11)7(15)17-4/h6H,5,11H2,1-4H3,(H,12,16)
InChIKeyPCYJGNDZQAQNTD-UHFFFAOYSA-N
MW274.35 g/mol
LogP0.13
Rot. Bonds5

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

methyl 2-amino-2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (PubChem CID 55129049) has the molecular formula C10H18N4O3S and a molecular weight of 274.35 g/mol. Its IUPAC name is methyl 2-amino-2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
PubChem CID55129049
Molecular FormulaC10H18N4O3S
Molecular Weight274.35 g/mol
Exact Mass274.11
IUPAC Namemethyl 2-amino-2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)(N)CSc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C10H18N4O3S/c1-6(2)14-8(16)12-13-9(14)18-5-10(3,11)7(15)17-4/h6H,5,11H2,1-4H3,(H,12,16)
InChIKeyPCYJGNDZQAQNTD-UHFFFAOYSA-N
XLogP0.13
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-amino-2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (CID 55129049) is methyl 2-amino-2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-amino-2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-amino-2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is COC(=O)C(C)(N)CSc1n[nH]c(=O)n1C(C)C.
What is the InChIKey of methyl 2-amino-2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The InChIKey is PCYJGNDZQAQNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O3S/c1-6(2)14-8(16)12-13-9(14)18-5-10(3,11)7(15)17-4/h6H,5,11H2,1-4H3,(H,12,16).
What are the key properties of methyl 2-amino-2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
methyl 2-amino-2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate has a molecular weight of 274.35 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 55129049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).