2-amino-2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid

C9H16N4O2S — CID 104603933

IUPAC2-amino-2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
SMILESCC(CC(C)(N)C(=O)O)Sc1ncnn1C
InChIInChI=1S/C9H16N4O2S/c1-6(4-9(2,10)7(14)15)16-8-11-5-12-13(8)3/h5-6H,4,10H2,1-3H3,(H,14,15)
InChIKeyWVBNLMVOSFACQP-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.49
Rot. Bonds5

About 2-amino-2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid

2-amino-2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid (PubChem CID 104603933) has the molecular formula C9H16N4O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-amino-2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid.

Molecular Properties

Compound Name2-amino-2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
PubChem CID104603933
Molecular FormulaC9H16N4O2S
Molecular Weight244.32 g/mol
Exact Mass244.10
IUPAC Name2-amino-2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
SMILESCC(CC(C)(N)C(=O)O)Sc1ncnn1C
InChIInChI=1S/C9H16N4O2S/c1-6(4-9(2,10)7(14)15)16-8-11-5-12-13(8)3/h5-6H,4,10H2,1-3H3,(H,14,15)
InChIKeyWVBNLMVOSFACQP-UHFFFAOYSA-N
XLogP0.49
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-methyl-4-(1-methyltetrazol-5-yl)sulfanylpentanoic acid
CID 64709292
4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-one
CID 104603543
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 130503293
methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoate
CID 104603976
2-amino-2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoic acid
CID 107786636
2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpentanoic acid
CID 64705505
2-amino-4-(2-fluorophenyl)sulfanyl-2-methylpentanoic acid
CID 64709886
N-tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 86790559
2-amino-4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methylpentanoic acid
CID 64704573
2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile
CID 104603757
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 86790555
2-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylpentanoic acid
CID 106925415

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The IUPAC name of 2-amino-2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid (CID 104603933) is 2-amino-2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid.
What is the SMILES notation for 2-amino-2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The canonical SMILES for 2-amino-2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid is CC(CC(C)(N)C(=O)O)Sc1ncnn1C.
What is the InChIKey of 2-amino-2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The InChIKey is WVBNLMVOSFACQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S/c1-6(4-9(2,10)7(14)15)16-8-11-5-12-13(8)3/h5-6H,4,10H2,1-3H3,(H,14,15).
What are the key properties of 2-amino-2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
2-amino-2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid has a molecular weight of 244.32 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid is sourced from PubChem (CID 104603933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).