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

C10H18N4O2S — CID 55193613

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid
SMILESCNC(C)(CCSc1nnc(C)n1C)C(=O)O
InChIInChI=1S/C10H18N4O2S/c1-7-12-13-9(14(7)4)17-6-5-10(2,11-3)8(15)16/h11H,5-6H2,1-4H3,(H,15,16)
InChIKeyLQSLTRNHYHVUKP-UHFFFAOYSA-N
MW258.35 g/mol
LogP0.67
Rot. Bonds6

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

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid (PubChem CID 55193613) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid
PubChem CID55193613
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid
SMILESCNC(C)(CCSc1nnc(C)n1C)C(=O)O
InChIInChI=1S/C10H18N4O2S/c1-7-12-13-9(14(7)4)17-6-5-10(2,11-3)8(15)16/h11H,5-6H2,1-4H3,(H,15,16)
InChIKeyLQSLTRNHYHVUKP-UHFFFAOYSA-N
XLogP0.67
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid (CID 55193613) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid is CNC(C)(CCSc1nnc(C)n1C)C(=O)O.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid?
The InChIKey is LQSLTRNHYHVUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-7-12-13-9(14(7)4)17-6-5-10(2,11-3)8(15)16/h11H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid has a molecular weight of 258.35 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid is sourced from PubChem (CID 55193613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).