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

C11H16N4O3S — CID 55128723

IUPAC2-(cyclopropylamino)-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESO=C(O)C(CSc1n[nH]c(=O)n1C1CC1)NC1CC1
InChIInChI=1S/C11H16N4O3S/c16-9(17)8(12-6-1-2-6)5-19-11-14-13-10(18)15(11)7-3-4-7/h6-8,12H,1-5H2,(H,13,18)(H,16,17)
InChIKeyZGBPXVJLXBFGMY-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.20
Rot. Bonds7

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

2-(cyclopropylamino)-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (PubChem CID 55128723) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
PubChem CID55128723
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Name2-(cyclopropylamino)-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESO=C(O)C(CSc1n[nH]c(=O)n1C1CC1)NC1CC1
InChIInChI=1S/C11H16N4O3S/c16-9(17)8(12-6-1-2-6)5-19-11-14-13-10(18)15(11)7-3-4-7/h6-8,12H,1-5H2,(H,13,18)(H,16,17)
InChIKeyZGBPXVJLXBFGMY-UHFFFAOYSA-N
XLogP0.20
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-(cyclopropylamino)-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (CID 55128723) is 2-(cyclopropylamino)-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is O=C(O)C(CSc1n[nH]c(=O)n1C1CC1)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The InChIKey is ZGBPXVJLXBFGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3S/c16-9(17)8(12-6-1-2-6)5-19-11-14-13-10(18)15(11)7-3-4-7/h6-8,12H,1-5H2,(H,13,18)(H,16,17).
What are the key properties of 2-(cyclopropylamino)-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
2-(cyclopropylamino)-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid has a molecular weight of 284.34 g/mol, XLogP of 0.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 55128723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).