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

C10H16N4O3S — CID 43244982

IUPAC2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
SMILESCC(NC(=O)CSc1nncn1C(C)C)C(=O)O
InChIInChI=1S/C10H16N4O3S/c1-6(2)14-5-11-13-10(14)18-4-8(15)12-7(3)9(16)17/h5-7H,4H2,1-3H3,(H,12,15)(H,16,17)
InChIKeyGTCDHMBIHMBQCV-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.54
Rot. Bonds6

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

2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid (PubChem CID 43244982) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
PubChem CID43244982
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Name2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
SMILESCC(NC(=O)CSc1nncn1C(C)C)C(=O)O
InChIInChI=1S/C10H16N4O3S/c1-6(2)14-5-11-13-10(14)18-4-8(15)12-7(3)9(16)17/h5-7H,4H2,1-3H3,(H,12,15)(H,16,17)
InChIKeyGTCDHMBIHMBQCV-UHFFFAOYSA-N
XLogP0.54
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid (CID 43244982) is 2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid is CC(NC(=O)CSc1nncn1C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid?
The InChIKey is GTCDHMBIHMBQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3S/c1-6(2)14-5-11-13-10(14)18-4-8(15)12-7(3)9(16)17/h5-7H,4H2,1-3H3,(H,12,15)(H,16,17).
What are the key properties of 2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid?
2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid has a molecular weight of 272.33 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 43244982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).