1-ethylsulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole

C16H14N4S — CID 1248528

IUPAC1-ethylsulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESCCSc1nnc2n(-c3ccccc3)c3ccccc3n12
InChIInChI=1S/C16H14N4S/c1-2-21-16-18-17-15-19(12-8-4-3-5-9-12)13-10-6-7-11-14(13)20(15)16/h3-11H,2H2,1H3
InChIKeyNQBYQZCKOYLZIZ-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.79
Rot. Bonds3

About 1-ethylsulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole

1-ethylsulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole (PubChem CID 1248528) has the molecular formula C16H14N4S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-ethylsulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole.

Molecular Properties

Compound Name1-ethylsulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole
PubChem CID1248528
Molecular FormulaC16H14N4S
Molecular Weight294.38 g/mol
Exact Mass294.09
IUPAC Name1-ethylsulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESCCSc1nnc2n(-c3ccccc3)c3ccccc3n12
InChIInChI=1S/C16H14N4S/c1-2-21-16-18-17-15-19(12-8-4-3-5-9-12)13-10-6-7-11-14(13)20(15)16/h3-11H,2H2,1H3
InChIKeyNQBYQZCKOYLZIZ-UHFFFAOYSA-N
XLogP3.79
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole?
The IUPAC name of 1-ethylsulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole (CID 1248528) is 1-ethylsulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole.
What is the SMILES notation for 1-ethylsulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole?
The canonical SMILES for 1-ethylsulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole is CCSc1nnc2n(-c3ccccc3)c3ccccc3n12.
What is the InChIKey of 1-ethylsulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole?
The InChIKey is NQBYQZCKOYLZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S/c1-2-21-16-18-17-15-19(12-8-4-3-5-9-12)13-10-6-7-11-14(13)20(15)16/h3-11H,2H2,1H3.
What are the key properties of 1-ethylsulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole?
1-ethylsulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole has a molecular weight of 294.38 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole is sourced from PubChem (CID 1248528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).