4-methylsulfonyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid

C10H16N4O5S — CID 43098100

IUPAC4-methylsulfonyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)CCn1cncn1)C(=O)O
InChIInChI=1S/C10H16N4O5S/c1-20(18,19)5-3-8(10(16)17)13-9(15)2-4-14-7-11-6-12-14/h6-8H,2-5H2,1H3,(H,13,15)(H,16,17)
InChIKeyFQCPDBNGRRTRRG-UHFFFAOYSA-N
MW304.33 g/mol
LogP-1.33
Rot. Bonds8

About 4-methylsulfonyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid

4-methylsulfonyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid (PubChem CID 43098100) has the molecular formula C10H16N4O5S and a molecular weight of 304.33 g/mol. Its IUPAC name is 4-methylsulfonyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
PubChem CID43098100
Molecular FormulaC10H16N4O5S
Molecular Weight304.33 g/mol
Exact Mass304.08
IUPAC Name4-methylsulfonyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)CCn1cncn1)C(=O)O
InChIInChI=1S/C10H16N4O5S/c1-20(18,19)5-3-8(10(16)17)13-9(15)2-4-14-7-11-6-12-14/h6-8H,2-5H2,1H3,(H,13,15)(H,16,17)
InChIKeyFQCPDBNGRRTRRG-UHFFFAOYSA-N
XLogP-1.33
TPSA131.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-Methylsulfonyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid
CID 24710867
(2R)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 28788976
(2S)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 28788978
(2R)-4-methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
CID 28789008
(2S)-4-methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
CID 28789010
4-Methylsulfonyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 43111061
4-Methylsulfanyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 43210982
4-(methylthio)-2-{[3-(1H-1,2,4-triazol-1-yl)propanoyl]amino}butanoic acid
CID 43210984
4-Methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
CID 43210991
4-Methylsulfonyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
CID 43211267
4-Methylsulfanyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
CID 43353513
2-[3-(1,2,4-Triazol-1-yl)propanoylamino]butanoic acid
CID 43469556

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid (CID 43098100) is 4-methylsulfonyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid is CS(=O)(=O)CCC(NC(=O)CCn1cncn1)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
The InChIKey is FQCPDBNGRRTRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O5S/c1-20(18,19)5-3-8(10(16)17)13-9(15)2-4-14-7-11-6-12-14/h6-8H,2-5H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 4-methylsulfonyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
4-methylsulfonyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid has a molecular weight of 304.33 g/mol, XLogP of -1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 43098100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).