4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide

C21H17N7O2S2 — CID 134822494

IUPAC4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccccn1)c1ccc(-n2cc(CSc3nc4ccccc4[nH]3)nn2)cc1
InChIInChI=1S/C21H17N7O2S2/c29-32(30,26-20-7-3-4-12-22-20)17-10-8-16(9-11-17)28-13-15(25-27-28)14-31-21-23-18-5-1-2-6-19(18)24-21/h1-13H,14H2,(H,22,26)(H,23,24)
InChIKeyBTCYZKXDWREDRC-UHFFFAOYSA-N
MW463.55 g/mol
LogP3.63
Rot. Bonds7

About 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide

4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide (PubChem CID 134822494) has the molecular formula C21H17N7O2S2 and a molecular weight of 463.55 g/mol. Its IUPAC name is 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide
PubChem CID134822494
Molecular FormulaC21H17N7O2S2
Molecular Weight463.55 g/mol
Exact Mass463.09
IUPAC Name4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccccn1)c1ccc(-n2cc(CSc3nc4ccccc4[nH]3)nn2)cc1
InChIInChI=1S/C21H17N7O2S2/c29-32(30,26-20-7-3-4-12-22-20)17-10-8-16(9-11-17)28-13-15(25-27-28)14-31-21-23-18-5-1-2-6-19(18)24-21/h1-13H,14H2,(H,22,26)(H,23,24)
InChIKeyBTCYZKXDWREDRC-UHFFFAOYSA-N
XLogP3.63
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide (CID 134822494) is 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide is O=S(=O)(Nc1ccccn1)c1ccc(-n2cc(CSc3nc4ccccc4[nH]3)nn2)cc1.
What is the InChIKey of 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide?
The InChIKey is BTCYZKXDWREDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O2S2/c29-32(30,26-20-7-3-4-12-22-20)17-10-8-16(9-11-17)28-13-15(25-27-28)14-31-21-23-18-5-1-2-6-19(18)24-21/h1-13H,14H2,(H,22,26)(H,23,24).
What are the key properties of 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide?
4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide has a molecular weight of 463.55 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyridin-2-ylbenzenesulfonamide is sourced from PubChem (CID 134822494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).