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

C9H14N4O3S — CID 55128722

IUPAC3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid
SMILESCNC(CSc1n[nH]c(=O)n1C1CC1)C(=O)O
InChIInChI=1S/C9H14N4O3S/c1-10-6(7(14)15)4-17-9-12-11-8(16)13(9)5-2-3-5/h5-6,10H,2-4H2,1H3,(H,11,16)(H,14,15)
InChIKeyFZXICHAUQSPORE-UHFFFAOYSA-N
MW258.30 g/mol
LogP-0.33
Rot. Bonds6

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

3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid (PubChem CID 55128722) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid
PubChem CID55128722
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid
SMILESCNC(CSc1n[nH]c(=O)n1C1CC1)C(=O)O
InChIInChI=1S/C9H14N4O3S/c1-10-6(7(14)15)4-17-9-12-11-8(16)13(9)5-2-3-5/h5-6,10H,2-4H2,1H3,(H,11,16)(H,14,15)
InChIKeyFZXICHAUQSPORE-UHFFFAOYSA-N
XLogP-0.33
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid?
The IUPAC name of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid (CID 55128722) is 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid?
The canonical SMILES for 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid is CNC(CSc1n[nH]c(=O)n1C1CC1)C(=O)O.
What is the InChIKey of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid?
The InChIKey is FZXICHAUQSPORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-10-6(7(14)15)4-17-9-12-11-8(16)13(9)5-2-3-5/h5-6,10H,2-4H2,1H3,(H,11,16)(H,14,15).
What are the key properties of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid?
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid has a molecular weight of 258.30 g/mol, XLogP of -0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid is sourced from PubChem (CID 55128722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).