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

C8H13N3O3S — CID 79628956

IUPAC2,2-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESCn1c(SCC(C)(C)C(=O)O)n[nH]c1=O
InChIInChI=1S/C8H13N3O3S/c1-8(2,5(12)13)4-15-7-10-9-6(14)11(7)3/h4H2,1-3H3,(H,9,14)(H,12,13)
InChIKeyUHJJXNBOYPYPJK-UHFFFAOYSA-N
MW231.28 g/mol
LogP0.31
Rot. Bonds4

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

2,2-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (PubChem CID 79628956) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
PubChem CID79628956
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Name2,2-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESCn1c(SCC(C)(C)C(=O)O)n[nH]c1=O
InChIInChI=1S/C8H13N3O3S/c1-8(2,5(12)13)4-15-7-10-9-6(14)11(7)3/h4H2,1-3H3,(H,9,14)(H,12,13)
InChIKeyUHJJXNBOYPYPJK-UHFFFAOYSA-N
XLogP0.31
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2,2-dimethyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 65253430
2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide
CID 62884386
ethyl 2-methyl-2-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 62883525
2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
CID 62882041
2,2-dimethyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanehydrazide
CID 79630616
2-(methylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 63033296
2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 47106403
methyl 2-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate
CID 62882806
ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 60670848
2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 47106395
2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
CID 55128675
2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
CID 62884686

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (CID 79628956) is 2,2-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is Cn1c(SCC(C)(C)C(=O)O)n[nH]c1=O.
What is the InChIKey of 2,2-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The InChIKey is UHJJXNBOYPYPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-8(2,5(12)13)4-15-7-10-9-6(14)11(7)3/h4H2,1-3H3,(H,9,14)(H,12,13).
What are the key properties of 2,2-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
2,2-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid has a molecular weight of 231.28 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 79628956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).