methyl 2-acetamido-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate

C9H14N4O3S — CID 104602579

IUPACmethyl 2-acetamido-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCOC(=O)C(CSc1ncnn1C)NC(C)=O
InChIInChI=1S/C9H14N4O3S/c1-6(14)12-7(8(15)16-3)4-17-9-10-5-11-13(9)2/h5,7H,4H2,1-3H3,(H,12,14)
InChIKeyQPXKUWBXUMJIGS-UHFFFAOYSA-N
MW258.30 g/mol
LogP-0.42
Rot. Bonds5

About methyl 2-acetamido-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate

methyl 2-acetamido-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate (PubChem CID 104602579) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is methyl 2-acetamido-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
PubChem CID104602579
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Namemethyl 2-acetamido-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCOC(=O)C(CSc1ncnn1C)NC(C)=O
InChIInChI=1S/C9H14N4O3S/c1-6(14)12-7(8(15)16-3)4-17-9-10-5-11-13(9)2/h5,7H,4H2,1-3H3,(H,12,14)
InChIKeyQPXKUWBXUMJIGS-UHFFFAOYSA-N
XLogP-0.42
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-acetamido-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate (CID 104602579) is methyl 2-acetamido-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-acetamido-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-acetamido-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate is COC(=O)C(CSc1ncnn1C)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The InChIKey is QPXKUWBXUMJIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-6(14)12-7(8(15)16-3)4-17-9-10-5-11-13(9)2/h5,7H,4H2,1-3H3,(H,12,14).
What are the key properties of methyl 2-acetamido-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
methyl 2-acetamido-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate has a molecular weight of 258.30 g/mol, XLogP of -0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 104602579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).