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

C11H16N4O3S — CID 60989684

IUPAC3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CSc1nncn1C1CC1
InChIInChI=1S/C11H16N4O3S/c1-14(5-4-10(17)18)9(16)6-19-11-13-12-7-15(11)8-2-3-8/h7-8H,2-6H2,1H3,(H,17,18)
InChIKeyYETTXWULFCEIOF-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.64
Rot. Bonds7

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

3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]propanoic acid (PubChem CID 60989684) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]propanoic acid
PubChem CID60989684
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Name3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CSc1nncn1C1CC1
InChIInChI=1S/C11H16N4O3S/c1-14(5-4-10(17)18)9(16)6-19-11-13-12-7-15(11)8-2-3-8/h7-8H,2-6H2,1H3,(H,17,18)
InChIKeyYETTXWULFCEIOF-UHFFFAOYSA-N
XLogP0.64
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]propanoic acid (CID 60989684) is 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)CSc1nncn1C1CC1.
What is the InChIKey of 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]propanoic acid?
The InChIKey is YETTXWULFCEIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3S/c1-14(5-4-10(17)18)9(16)6-19-11-13-12-7-15(11)8-2-3-8/h7-8H,2-6H2,1H3,(H,17,18).
What are the key properties of 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]propanoic acid?
3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]propanoic acid has a molecular weight of 284.34 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]propanoic acid is sourced from PubChem (CID 60989684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).