2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

C10H16N4O3S — CID 55129227

IUPAC2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESCn1c(SCC(C)(NC2CC2)C(=O)O)n[nH]c1=O
InChIInChI=1S/C10H16N4O3S/c1-10(7(15)16,11-6-3-4-6)5-18-9-13-12-8(17)14(9)2/h6,11H,3-5H2,1-2H3,(H,12,17)(H,15,16)
InChIKeyIUJMHPMRNLLTKC-UHFFFAOYSA-N
MW272.33 g/mol
LogP-0.20
Rot. Bonds6

About 2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (PubChem CID 55129227) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
PubChem CID55129227
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Name2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESCn1c(SCC(C)(NC2CC2)C(=O)O)n[nH]c1=O
InChIInChI=1S/C10H16N4O3S/c1-10(7(15)16,11-6-3-4-6)5-18-9-13-12-8(17)14(9)2/h6,11H,3-5H2,1-2H3,(H,12,17)(H,15,16)
InChIKeyIUJMHPMRNLLTKC-UHFFFAOYSA-N
XLogP-0.20
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (CID 55129227) is 2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is Cn1c(SCC(C)(NC2CC2)C(=O)O)n[nH]c1=O.
What is the InChIKey of 2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The InChIKey is IUJMHPMRNLLTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3S/c1-10(7(15)16,11-6-3-4-6)5-18-9-13-12-8(17)14(9)2/h6,11H,3-5H2,1-2H3,(H,12,17)(H,15,16).
What are the key properties of 2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid has a molecular weight of 272.33 g/mol, XLogP of -0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 55129227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).