4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C19H15N7O2S3 — CID 134822481

IUPAC4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(-n2cc(CSc3nc4ccccc4[nH]3)nn2)cc1
InChIInChI=1S/C19H15N7O2S3/c27-31(28,24-18-20-9-10-29-18)15-7-5-14(6-8-15)26-11-13(23-25-26)12-30-19-21-16-3-1-2-4-17(16)22-19/h1-11H,12H2,(H,20,24)(H,21,22)
InChIKeyLYGACLIKCKJRGV-UHFFFAOYSA-N
MW469.58 g/mol
LogP3.69
Rot. Bonds7

About 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134822481) has the molecular formula C19H15N7O2S3 and a molecular weight of 469.58 g/mol. Its IUPAC name is 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134822481
Molecular FormulaC19H15N7O2S3
Molecular Weight469.58 g/mol
Exact Mass469.04
IUPAC Name4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(-n2cc(CSc3nc4ccccc4[nH]3)nn2)cc1
InChIInChI=1S/C19H15N7O2S3/c27-31(28,24-18-20-9-10-29-18)15-7-5-14(6-8-15)26-11-13(23-25-26)12-30-19-21-16-3-1-2-4-17(16)22-19/h1-11H,12H2,(H,20,24)(H,21,22)
InChIKeyLYGACLIKCKJRGV-UHFFFAOYSA-N
XLogP3.69
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134822481) is 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1ccc(-n2cc(CSc3nc4ccccc4[nH]3)nn2)cc1.
What is the InChIKey of 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is LYGACLIKCKJRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O2S3/c27-31(28,24-18-20-9-10-29-18)15-7-5-14(6-8-15)26-11-13(23-25-26)12-30-19-21-16-3-1-2-4-17(16)22-19/h1-11H,12H2,(H,20,24)(H,21,22).
What are the key properties of 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 469.58 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134822481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).