4-methylsulfonyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid

C9H14N4O5S — CID 43211267

IUPAC4-methylsulfonyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)Cn1cncn1)C(=O)O
InChIInChI=1S/C9H14N4O5S/c1-19(17,18)3-2-7(9(15)16)12-8(14)4-13-6-10-5-11-13/h5-7H,2-4H2,1H3,(H,12,14)(H,15,16)
InChIKeyDEVOQXJAWMJPIC-UHFFFAOYSA-N
MW290.30 g/mol
LogP-1.72
Rot. Bonds7

About 4-methylsulfonyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid

4-methylsulfonyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid (PubChem CID 43211267) has the molecular formula C9H14N4O5S and a molecular weight of 290.30 g/mol. Its IUPAC name is 4-methylsulfonyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
PubChem CID43211267
Molecular FormulaC9H14N4O5S
Molecular Weight290.30 g/mol
Exact Mass290.07
IUPAC Name4-methylsulfonyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)Cn1cncn1)C(=O)O
InChIInChI=1S/C9H14N4O5S/c1-19(17,18)3-2-7(9(15)16)12-8(14)4-13-6-10-5-11-13/h5-7H,2-4H2,1H3,(H,12,14)(H,15,16)
InChIKeyDEVOQXJAWMJPIC-UHFFFAOYSA-N
XLogP-1.72
TPSA131.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 5-1.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid (CID 43211267) is 4-methylsulfonyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid is CS(=O)(=O)CCC(NC(=O)Cn1cncn1)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid?
The InChIKey is DEVOQXJAWMJPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O5S/c1-19(17,18)3-2-7(9(15)16)12-8(14)4-13-6-10-5-11-13/h5-7H,2-4H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 4-methylsulfonyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid?
4-methylsulfonyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid has a molecular weight of 290.30 g/mol, XLogP of -1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 43211267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).