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

C8H11N3O2S — CID 76975123

IUPAC3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid
SMILESCC(=CC(=O)O)CSc1nncn1C
InChIInChI=1S/C8H11N3O2S/c1-6(3-7(12)13)4-14-8-10-9-5-11(8)2/h3,5H,4H2,1-2H3,(H,12,13)
InChIKeyBRLOKOGCOZLXNU-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.94
Rot. Bonds4

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

3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid (PubChem CID 76975123) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is 3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid
PubChem CID76975123
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid
SMILESCC(=CC(=O)O)CSc1nncn1C
InChIInChI=1S/C8H11N3O2S/c1-6(3-7(12)13)4-14-8-10-9-5-11(8)2/h3,5H,4H2,1-2H3,(H,12,13)
InChIKeyBRLOKOGCOZLXNU-UHFFFAOYSA-N
XLogP0.94
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 ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-methylbut-2-enoic acid
CID 77005693
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropanethial
CID 54472324
3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 2385589
3-ethylsulfanyl-4-methyl-1,2,4-triazole
CID 5151328
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2962917
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetamide
CID 3618238
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 7326586
2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 105345060
N-[(Z)-benzylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5422030
(1,3-dioxoisoindol-2-yl)methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 3240399
2-(methylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 63034681
N-(5-methylhexan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46608691

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid (CID 76975123) is 3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid is CC(=CC(=O)O)CSc1nncn1C.
What is the InChIKey of 3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid?
The InChIKey is BRLOKOGCOZLXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c1-6(3-7(12)13)4-14-8-10-9-5-11(8)2/h3,5H,4H2,1-2H3,(H,12,13).
What are the key properties of 3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid?
3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid has a molecular weight of 213.26 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid is sourced from PubChem (CID 76975123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).