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

C8H13N3O2S — CID 82238868

IUPAC2-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCCC(C)(Sc1n[nH]c(C)n1)C(=O)O
InChIInChI=1S/C8H13N3O2S/c1-4-8(3,6(12)13)14-7-9-5(2)10-11-7/h4H2,1-3H3,(H,12,13)(H,9,10,11)
InChIKeyWHGOMEBAKCFZCC-UHFFFAOYSA-N
MW215.28 g/mol
LogP1.46
Rot. Bonds4

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

2-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (PubChem CID 82238868) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is 2-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
PubChem CID82238868
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name2-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCCC(C)(Sc1n[nH]c(C)n1)C(=O)O
InChIInChI=1S/C8H13N3O2S/c1-4-8(3,6(12)13)14-7-9-5(2)10-11-7/h4H2,1-3H3,(H,12,13)(H,9,10,11)
InChIKeyWHGOMEBAKCFZCC-UHFFFAOYSA-N
XLogP1.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid
CID 82238838
2-methyl-2-(4-methylpyrimidin-2-yl)sulfanylbutanoic acid
CID 115000344
2-methyl-2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
CID 64703304
2,2-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid
CID 106714480
2-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid
CID 18739550
ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 45133345
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 61318742
3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid
CID 77005692
ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate
CID 79012034
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid
CID 63033270
3,3-dimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine
CID 62581571
3,3-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine
CID 64627532

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (CID 82238868) is 2-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is CCC(C)(Sc1n[nH]c(C)n1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The InChIKey is WHGOMEBAKCFZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-4-8(3,6(12)13)14-7-9-5(2)10-11-7/h4H2,1-3H3,(H,12,13)(H,9,10,11).
What are the key properties of 2-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
2-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid has a molecular weight of 215.28 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 82238868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).