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

C8H11N3O2S — CID 77005692

IUPAC3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid
SMILESCC(=CC(=O)O)CSc1n[nH]c(C)n1
InChIInChI=1S/C8H11N3O2S/c1-5(3-7(12)13)4-14-8-9-6(2)10-11-8/h3H,4H2,1-2H3,(H,12,13)(H,9,10,11)
InChIKeyIGRHZWUJZFHLJY-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.24
Rot. Bonds4

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

3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid (PubChem CID 77005692) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is 3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid
PubChem CID77005692
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid
SMILESCC(=CC(=O)O)CSc1n[nH]c(C)n1
InChIInChI=1S/C8H11N3O2S/c1-5(3-7(12)13)4-14-8-9-6(2)10-11-8/h3H,4H2,1-2H3,(H,12,13)(H,9,10,11)
InChIKeyIGRHZWUJZFHLJY-UHFFFAOYSA-N
XLogP1.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid (CID 77005692) is 3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid is CC(=CC(=O)O)CSc1n[nH]c(C)n1.
What is the InChIKey of 3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid?
The InChIKey is IGRHZWUJZFHLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c1-5(3-7(12)13)4-14-8-9-6(2)10-11-8/h3H,4H2,1-2H3,(H,12,13)(H,9,10,11).
What are the key properties of 3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid?
3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid has a molecular weight of 213.26 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid is sourced from PubChem (CID 77005692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).