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

C10H16N4O3S — CID 43210982

IUPAC4-methylsulfanyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
SMILESCSCCC(NC(=O)C(C)n1cncn1)C(=O)O
InChIInChI=1S/C10H16N4O3S/c1-7(14-6-11-5-12-14)9(15)13-8(10(16)17)3-4-18-2/h5-8H,3-4H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyMUAFDTWXIKFGDB-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.16
Rot. Bonds7

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

4-methylsulfanyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid (PubChem CID 43210982) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
PubChem CID43210982
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Name4-methylsulfanyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
SMILESCSCCC(NC(=O)C(C)n1cncn1)C(=O)O
InChIInChI=1S/C10H16N4O3S/c1-7(14-6-11-5-12-14)9(15)13-8(10(16)17)3-4-18-2/h5-8H,3-4H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyMUAFDTWXIKFGDB-UHFFFAOYSA-N
XLogP0.16
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-acetamido-3-(1H-1,2,4-triazol-1-yl)propanoic acid
CID 11030773
(2R)-2-acetamido-3-(1,2,4-triazol-1-yl)propanoic acid
CID 11333078
4-Methylsulfanyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid
CID 24695587
4-Methylsulfonyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid
CID 24710867
(2R)-4-methylsulfanyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid
CID 28183100
(2S)-4-methylsulfanyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid
CID 28183102
(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
(2S)-3-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 28789307
(2R)-3-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
CID 28789337

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid (CID 43210982) is 4-methylsulfanyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid is CSCCC(NC(=O)C(C)n1cncn1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
The InChIKey is MUAFDTWXIKFGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3S/c1-7(14-6-11-5-12-14)9(15)13-8(10(16)17)3-4-18-2/h5-8H,3-4H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 4-methylsulfanyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
4-methylsulfanyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid has a molecular weight of 272.33 g/mol, XLogP of 0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 43210982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).