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

C7H6N4O2S2 — CID 18708487

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Sc2ncc(C(=O)O)s2)n[nH]1
InChIInChI=1S/C7H6N4O2S2/c1-3-9-6(11-10-3)15-7-8-2-4(14-7)5(12)13/h2H,1H3,(H,12,13)(H,9,10,11)
InChIKeyVCHSTYYRXVFDQG-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.42
Rot. Bonds3

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

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 18708487) has the molecular formula C7H6N4O2S2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
PubChem CID18708487
Molecular FormulaC7H6N4O2S2
Molecular Weight242.28 g/mol
Exact Mass241.99
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Sc2ncc(C(=O)O)s2)n[nH]1
InChIInChI=1S/C7H6N4O2S2/c1-3-9-6(11-10-3)15-7-8-2-4(14-7)5(12)13/h2H,1H3,(H,12,13)(H,9,10,11)
InChIKeyVCHSTYYRXVFDQG-UHFFFAOYSA-N
XLogP1.42
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid (CID 18708487) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(Sc2ncc(C(=O)O)s2)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is VCHSTYYRXVFDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2S2/c1-3-9-6(11-10-3)15-7-8-2-4(14-7)5(12)13/h2H,1H3,(H,12,13)(H,9,10,11).
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 242.28 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18708487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).