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

C11H18N4O4S — CID 65443398

IUPACmethyl 2-acetamido-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCCCn1c(SCC(NC(C)=O)C(=O)OC)n[nH]c1=O
InChIInChI=1S/C11H18N4O4S/c1-4-5-15-10(18)13-14-11(15)20-6-8(9(17)19-3)12-7(2)16/h8H,4-6H2,1-3H3,(H,12,16)(H,13,18)
InChIKeySFOWYVLBLJEFKN-UHFFFAOYSA-N
MW302.36 g/mol
LogP-0.25
Rot. Bonds7

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

methyl 2-acetamido-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (PubChem CID 65443398) has the molecular formula C11H18N4O4S and a molecular weight of 302.36 g/mol. Its IUPAC name is methyl 2-acetamido-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
PubChem CID65443398
Molecular FormulaC11H18N4O4S
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC Namemethyl 2-acetamido-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCCCn1c(SCC(NC(C)=O)C(=O)OC)n[nH]c1=O
InChIInChI=1S/C11H18N4O4S/c1-4-5-15-10(18)13-14-11(15)20-6-8(9(17)19-3)12-7(2)16/h8H,4-6H2,1-3H3,(H,12,16)(H,13,18)
InChIKeySFOWYVLBLJEFKN-UHFFFAOYSA-N
XLogP-0.25
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-acetamido-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 55129335
methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanoate
CID 62883110
methyl (2S)-2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate
CID 8580581
methyl 2-acetamido-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanoate
CID 107785538
methyl 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 79391694
3-(2-methylpropylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 78765597
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 7455556
N-[(3R)-2-methyl-4-oxopentan-3-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 26167663
methyl 2-acetamido-3-(1-methyltetrazol-5-yl)sulfanylpropanoate
CID 65441814
ethyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 62882926
3-(2-amino-3,3-dimethylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 64634515
methyl 2-acetamido-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 104602579

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-acetamido-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (CID 65443398) is methyl 2-acetamido-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-acetamido-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-acetamido-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is CCCn1c(SCC(NC(C)=O)C(=O)OC)n[nH]c1=O.
What is the InChIKey of methyl 2-acetamido-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The InChIKey is SFOWYVLBLJEFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4S/c1-4-5-15-10(18)13-14-11(15)20-6-8(9(17)19-3)12-7(2)16/h8H,4-6H2,1-3H3,(H,12,16)(H,13,18).
What are the key properties of methyl 2-acetamido-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
methyl 2-acetamido-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate has a molecular weight of 302.36 g/mol, XLogP of -0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 65443398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).