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

C11H18N4O3S — CID 43360970

IUPAC3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CSc1nncn1C(C)C
InChIInChI=1S/C11H18N4O3S/c1-7(2)15-6-12-14-11(15)19-5-9(16)13-8(3)4-10(17)18/h6-8H,4-5H2,1-3H3,(H,13,16)(H,17,18)
InChIKeyRHUXVMMXSIYTHT-UHFFFAOYSA-N
MW286.36 g/mol
LogP0.93
Rot. Bonds7

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

3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid (PubChem CID 43360970) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is 3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
PubChem CID43360970
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CSc1nncn1C(C)C
InChIInChI=1S/C11H18N4O3S/c1-7(2)15-6-12-14-11(15)19-5-9(16)13-8(3)4-10(17)18/h6-8H,4-5H2,1-3H3,(H,13,16)(H,17,18)
InChIKeyRHUXVMMXSIYTHT-UHFFFAOYSA-N
XLogP0.93
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?
The IUPAC name of 3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid (CID 43360970) is 3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)CSc1nncn1C(C)C.
What is the InChIKey of 3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?
The InChIKey is RHUXVMMXSIYTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-7(2)15-6-12-14-11(15)19-5-9(16)13-8(3)4-10(17)18/h6-8H,4-5H2,1-3H3,(H,13,16)(H,17,18).
What are the key properties of 3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?
3-[[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, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 43360970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).