5-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)thiophene-2-sulfonic acid

C8H9N3O3S3 — CID 2822907

IUPAC5-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)thiophene-2-sulfonic acid
SMILESCSc1nnc(-c2ccc(S(=O)(=O)O)s2)n1C
InChIInChI=1S/C8H9N3O3S3/c1-11-7(9-10-8(11)15-2)5-3-4-6(16-5)17(12,13)14/h3-4H,1-2H3,(H,12,13,14)
InChIKeySTNGQKUJBWDQHK-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.51
Rot. Bonds3

About 5-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)thiophene-2-sulfonic acid

5-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)thiophene-2-sulfonic acid (PubChem CID 2822907) has the molecular formula C8H9N3O3S3 and a molecular weight of 291.38 g/mol. Its IUPAC name is 5-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)thiophene-2-sulfonic acid.

Molecular Properties

Compound Name5-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)thiophene-2-sulfonic acid
PubChem CID2822907
Molecular FormulaC8H9N3O3S3
Molecular Weight291.38 g/mol
Exact Mass290.98
IUPAC Name5-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)thiophene-2-sulfonic acid
SMILESCSc1nnc(-c2ccc(S(=O)(=O)O)s2)n1C
InChIInChI=1S/C8H9N3O3S3/c1-11-7(9-10-8(11)15-2)5-3-4-6(16-5)17(12,13)14/h3-4H,1-2H3,(H,12,13,14)
InChIKeySTNGQKUJBWDQHK-UHFFFAOYSA-N
XLogP1.51
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
CID 2819882
3-(4-iodophenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
CID 25270498
3-(3,6-dichloro-1-benzothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
CID 974834
5-chloro-4-methylthiophene-2-sulfonic acid
CID 89170993
[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(4-methylphenyl)methanone
CID 53019518
2-[[4-amino-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070909
7-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)imidazo[1,2-a]pyridine
CID 141435584
1-(4-fluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 51280542
1-(4-bromopyrazol-1-yl)-2-[[5-(4-bromothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4775683
1-benzyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one
CID 1477027
(2R)-2-chloropropanoic acid;2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 161441258
propan-2-yl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 938448

Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)thiophene-2-sulfonic acid?
The IUPAC name of 5-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)thiophene-2-sulfonic acid (CID 2822907) is 5-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)thiophene-2-sulfonic acid.
What is the SMILES notation for 5-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)thiophene-2-sulfonic acid?
The canonical SMILES for 5-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)thiophene-2-sulfonic acid is CSc1nnc(-c2ccc(S(=O)(=O)O)s2)n1C.
What is the InChIKey of 5-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)thiophene-2-sulfonic acid?
The InChIKey is STNGQKUJBWDQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3S3/c1-11-7(9-10-8(11)15-2)5-3-4-6(16-5)17(12,13)14/h3-4H,1-2H3,(H,12,13,14).
What are the key properties of 5-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)thiophene-2-sulfonic acid?
5-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)thiophene-2-sulfonic acid has a molecular weight of 291.38 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)thiophene-2-sulfonic acid is sourced from PubChem (CID 2822907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).