3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid

C11H20N4O2S — CID 55193803

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid
SMILESCCCNC(C)(CSc1nnc(C)n1C)C(=O)O
InChIInChI=1S/C11H20N4O2S/c1-5-6-12-11(3,9(16)17)7-18-10-14-13-8(2)15(10)4/h12H,5-7H2,1-4H3,(H,16,17)
InChIKeyXVWIHCWEHUJJRQ-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.06
Rot. Bonds7

About 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid (PubChem CID 55193803) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid
PubChem CID55193803
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid
SMILESCCCNC(C)(CSc1nnc(C)n1C)C(=O)O
InChIInChI=1S/C11H20N4O2S/c1-5-6-12-11(3,9(16)17)7-18-10-14-13-8(2)15(10)4/h12H,5-7H2,1-4H3,(H,16,17)
InChIKeyXVWIHCWEHUJJRQ-UHFFFAOYSA-N
XLogP1.06
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid (CID 55193803) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid is CCCNC(C)(CSc1nnc(C)n1C)C(=O)O.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid?
The InChIKey is XVWIHCWEHUJJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-5-6-12-11(3,9(16)17)7-18-10-14-13-8(2)15(10)4/h12H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid has a molecular weight of 272.37 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid is sourced from PubChem (CID 55193803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).