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

C11H18N4O3S — CID 43244980

IUPAC4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
SMILESCC(C)n1cnnc1SCC(=O)NCCCC(=O)O
InChIInChI=1S/C11H18N4O3S/c1-8(2)15-7-13-14-11(15)19-6-9(16)12-5-3-4-10(17)18/h7-8H,3-6H2,1-2H3,(H,12,16)(H,17,18)
InChIKeyBEVMINFHNCYSFA-UHFFFAOYSA-N
MW286.36 g/mol
LogP0.93
Rot. Bonds8

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

4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid (PubChem CID 43244980) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
PubChem CID43244980
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
SMILESCC(C)n1cnnc1SCC(=O)NCCCC(=O)O
InChIInChI=1S/C11H18N4O3S/c1-8(2)15-7-13-14-11(15)19-6-9(16)12-5-3-4-10(17)18/h7-8H,3-6H2,1-2H3,(H,12,16)(H,17,18)
InChIKeyBEVMINFHNCYSFA-UHFFFAOYSA-N
XLogP0.93
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid (CID 43244980) is 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid is CC(C)n1cnnc1SCC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?
The InChIKey is BEVMINFHNCYSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-8(2)15-7-13-14-11(15)19-6-9(16)12-5-3-4-10(17)18/h7-8H,3-6H2,1-2H3,(H,12,16)(H,17,18).
What are the key properties of 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?
4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid has a molecular weight of 286.36 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 43244980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).