5-(1,3-benzothiazol-2-ylsulfanyl)-2H-triazole-4-carboxylic acid

C10H6N4O2S2 — CID 139435092

IUPAC5-(1,3-benzothiazol-2-ylsulfanyl)-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1Sc1nc2ccccc2s1
InChIInChI=1S/C10H6N4O2S2/c15-9(16)7-8(13-14-12-7)18-10-11-5-3-1-2-4-6(5)17-10/h1-4H,(H,15,16)(H,12,13,14)
InChIKeyPSZXDBKKCQVVOG-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.26
Rot. Bonds3

About 5-(1,3-benzothiazol-2-ylsulfanyl)-2H-triazole-4-carboxylic acid

5-(1,3-benzothiazol-2-ylsulfanyl)-2H-triazole-4-carboxylic acid (PubChem CID 139435092) has the molecular formula C10H6N4O2S2 and a molecular weight of 278.32 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylsulfanyl)-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylsulfanyl)-2H-triazole-4-carboxylic acid
PubChem CID139435092
Molecular FormulaC10H6N4O2S2
Molecular Weight278.32 g/mol
Exact Mass277.99
IUPAC Name5-(1,3-benzothiazol-2-ylsulfanyl)-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1Sc1nc2ccccc2s1
InChIInChI=1S/C10H6N4O2S2/c15-9(16)7-8(13-14-12-7)18-10-11-5-3-1-2-4-6(5)17-10/h1-4H,(H,15,16)(H,12,13,14)
InChIKeyPSZXDBKKCQVVOG-UHFFFAOYSA-N
XLogP2.26
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanyl)-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanyl)-2H-triazole-4-carboxylic acid (CID 139435092) is 5-(1,3-benzothiazol-2-ylsulfanyl)-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylsulfanyl)-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylsulfanyl)-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1Sc1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylsulfanyl)-2H-triazole-4-carboxylic acid?
The InChIKey is PSZXDBKKCQVVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O2S2/c15-9(16)7-8(13-14-12-7)18-10-11-5-3-1-2-4-6(5)17-10/h1-4H,(H,15,16)(H,12,13,14).
What are the key properties of 5-(1,3-benzothiazol-2-ylsulfanyl)-2H-triazole-4-carboxylic acid?
5-(1,3-benzothiazol-2-ylsulfanyl)-2H-triazole-4-carboxylic acid has a molecular weight of 278.32 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylsulfanyl)-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 139435092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).