4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid

C8H11N3O2S — CID 76996280

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid
SMILESCc1nnc(SCC=CC(=O)O)n1C
InChIInChI=1S/C8H11N3O2S/c1-6-9-10-8(11(6)2)14-5-3-4-7(12)13/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyFXWQZJRQHSNYMT-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.86
Rot. Bonds4

About 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid (PubChem CID 76996280) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid
PubChem CID76996280
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid
SMILESCc1nnc(SCC=CC(=O)O)n1C
InChIInChI=1S/C8H11N3O2S/c1-6-9-10-8(11(6)2)14-5-3-4-7(12)13/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyFXWQZJRQHSNYMT-UHFFFAOYSA-N
XLogP0.86
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 1451146
ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethyl-3-oxobutanoate
CID 113369858
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 60626166
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone
CID 60626152
3-(5-chloropentylsulfanyl)-4,5-dimethyl-1,2,4-triazole
CID 63500035
4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylbut-2-enoic acid
CID 76940561
2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanamide
CID 63466569
methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate
CID 63465494
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone
CID 60779168
4-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenol
CID 63537768
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenyl)propan-2-one
CID 63407454
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylsulfanylethyl)acetamide
CID 7627027

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid (CID 76996280) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid is Cc1nnc(SCC=CC(=O)O)n1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid?
The InChIKey is FXWQZJRQHSNYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c1-6-9-10-8(11(6)2)14-5-3-4-7(12)13/h3-4H,5H2,1-2H3,(H,12,13).
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid has a molecular weight of 213.26 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid is sourced from PubChem (CID 76996280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).