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

C9H14N4O3S — CID 43244981

IUPAC2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid
SMILESCC(C)n1cnnc1SCC(=O)NCC(=O)O
InChIInChI=1S/C9H14N4O3S/c1-6(2)13-5-11-12-9(13)17-4-7(14)10-3-8(15)16/h5-6H,3-4H2,1-2H3,(H,10,14)(H,15,16)
InChIKeyMDFRFXBIZUHSAS-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.15
Rot. Bonds6

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

2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid (PubChem CID 43244981) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid
PubChem CID43244981
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid
SMILESCC(C)n1cnnc1SCC(=O)NCC(=O)O
InChIInChI=1S/C9H14N4O3S/c1-6(2)13-5-11-12-9(13)17-4-7(14)10-3-8(15)16/h5-6H,3-4H2,1-2H3,(H,10,14)(H,15,16)
InChIKeyMDFRFXBIZUHSAS-UHFFFAOYSA-N
XLogP0.15
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic 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]acetic acid?
The IUPAC name of 2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid (CID 43244981) is 2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid is CC(C)n1cnnc1SCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid?
The InChIKey is MDFRFXBIZUHSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-6(2)13-5-11-12-9(13)17-4-7(14)10-3-8(15)16/h5-6H,3-4H2,1-2H3,(H,10,14)(H,15,16).
What are the key properties of 2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid?
2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid has a molecular weight of 258.30 g/mol, XLogP of 0.15, 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]acetic acid is sourced from PubChem (CID 43244981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).