2-[4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]phenyl]sulfonylguanidine

C17H16N8O2S2 — CID 134822442

IUPAC2-[4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]phenyl]sulfonylguanidine
SMILESNC(N)=NS(=O)(=O)c1ccc(-n2cc(CSc3nc4ccccc4[nH]3)nn2)cc1
InChIInChI=1S/C17H16N8O2S2/c18-16(19)23-29(26,27)13-7-5-12(6-8-13)25-9-11(22-24-25)10-28-17-20-14-3-1-2-4-15(14)21-17/h1-9H,10H2,(H,20,21)(H4,18,19,23)
InChIKeyIKZQQRKLSCHQBC-UHFFFAOYSA-N
MW428.50 g/mol
LogP1.40
Rot. Bonds6

About 2-[4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]phenyl]sulfonylguanidine

2-[4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]phenyl]sulfonylguanidine (PubChem CID 134822442) has the molecular formula C17H16N8O2S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-[4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]phenyl]sulfonylguanidine.

Molecular Properties

Compound Name2-[4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]phenyl]sulfonylguanidine
PubChem CID134822442
Molecular FormulaC17H16N8O2S2
Molecular Weight428.50 g/mol
Exact Mass428.08
IUPAC Name2-[4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]phenyl]sulfonylguanidine
SMILESNC(N)=NS(=O)(=O)c1ccc(-n2cc(CSc3nc4ccccc4[nH]3)nn2)cc1
InChIInChI=1S/C17H16N8O2S2/c18-16(19)23-29(26,27)13-7-5-12(6-8-13)25-9-11(22-24-25)10-28-17-20-14-3-1-2-4-15(14)21-17/h1-9H,10H2,(H,20,21)(H4,18,19,23)
InChIKeyIKZQQRKLSCHQBC-UHFFFAOYSA-N
XLogP1.40
TPSA157.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]phenyl]sulfonylguanidine?
The IUPAC name of 2-[4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]phenyl]sulfonylguanidine (CID 134822442) is 2-[4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]phenyl]sulfonylguanidine.
What is the SMILES notation for 2-[4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]phenyl]sulfonylguanidine?
The canonical SMILES for 2-[4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]phenyl]sulfonylguanidine is NC(N)=NS(=O)(=O)c1ccc(-n2cc(CSc3nc4ccccc4[nH]3)nn2)cc1.
What is the InChIKey of 2-[4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]phenyl]sulfonylguanidine?
The InChIKey is IKZQQRKLSCHQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N8O2S2/c18-16(19)23-29(26,27)13-7-5-12(6-8-13)25-9-11(22-24-25)10-28-17-20-14-3-1-2-4-15(14)21-17/h1-9H,10H2,(H,20,21)(H4,18,19,23).
What are the key properties of 2-[4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]phenyl]sulfonylguanidine?
2-[4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]phenyl]sulfonylguanidine has a molecular weight of 428.50 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]phenyl]sulfonylguanidine is sourced from PubChem (CID 134822442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).