1-ethyl-N,N-dimethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide

C18H20N6O2S2 — CID 4882947

IUPAC1-ethyl-N,N-dimethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide
SMILESCCn1c(CSc2nnc3ccccn23)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C18H20N6O2S2/c1-4-23-15-9-8-13(28(25,26)22(2)3)11-14(15)19-17(23)12-27-18-21-20-16-7-5-6-10-24(16)18/h5-11H,4,12H2,1-3H3
InChIKeyUNBKCNWFURTHPK-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.64
Rot. Bonds6

About 1-ethyl-N,N-dimethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide

1-ethyl-N,N-dimethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide (PubChem CID 4882947) has the molecular formula C18H20N6O2S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-ethyl-N,N-dimethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-ethyl-N,N-dimethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide
PubChem CID4882947
Molecular FormulaC18H20N6O2S2
Molecular Weight416.53 g/mol
Exact Mass416.11
IUPAC Name1-ethyl-N,N-dimethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide
SMILESCCn1c(CSc2nnc3ccccn23)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C18H20N6O2S2/c1-4-23-15-9-8-13(28(25,26)22(2)3)11-14(15)19-17(23)12-27-18-21-20-16-7-5-6-10-24(16)18/h5-11H,4,12H2,1-3H3
InChIKeyUNBKCNWFURTHPK-UHFFFAOYSA-N
XLogP2.64
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N,N-dimethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide?
The IUPAC name of 1-ethyl-N,N-dimethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide (CID 4882947) is 1-ethyl-N,N-dimethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide.
What is the SMILES notation for 1-ethyl-N,N-dimethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide?
The canonical SMILES for 1-ethyl-N,N-dimethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide is CCn1c(CSc2nnc3ccccn23)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 1-ethyl-N,N-dimethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide?
The InChIKey is UNBKCNWFURTHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S2/c1-4-23-15-9-8-13(28(25,26)22(2)3)11-14(15)19-17(23)12-27-18-21-20-16-7-5-6-10-24(16)18/h5-11H,4,12H2,1-3H3.
What are the key properties of 1-ethyl-N,N-dimethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide?
1-ethyl-N,N-dimethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide has a molecular weight of 416.53 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N,N-dimethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide is sourced from PubChem (CID 4882947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).