1-benzylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole

C15H12N4S — CID 1263257

IUPAC1-benzylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESc1ccc(CSc2n[nH]c3nc4ccccc4n23)cc1
InChIInChI=1S/C15H12N4S/c1-2-6-11(7-3-1)10-20-15-18-17-14-16-12-8-4-5-9-13(12)19(14)15/h1-9H,10H2,(H,16,17)
InChIKeyNHOMVVJPWGFSHQ-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.50
Rot. Bonds3

About 1-benzylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole

1-benzylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole (PubChem CID 1263257) has the molecular formula C15H12N4S and a molecular weight of 280.36 g/mol. Its IUPAC name is 1-benzylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole.

Molecular Properties

Compound Name1-benzylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole
PubChem CID1263257
Molecular FormulaC15H12N4S
Molecular Weight280.36 g/mol
Exact Mass280.08
IUPAC Name1-benzylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESc1ccc(CSc2n[nH]c3nc4ccccc4n23)cc1
InChIInChI=1S/C15H12N4S/c1-2-6-11(7-3-1)10-20-15-18-17-14-16-12-8-4-5-9-13(12)19(14)15/h1-9H,10H2,(H,16,17)
InChIKeyNHOMVVJPWGFSHQ-UHFFFAOYSA-N
XLogP3.50
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
The IUPAC name of 1-benzylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole (CID 1263257) is 1-benzylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole.
What is the SMILES notation for 1-benzylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
The canonical SMILES for 1-benzylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole is c1ccc(CSc2n[nH]c3nc4ccccc4n23)cc1.
What is the InChIKey of 1-benzylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
The InChIKey is NHOMVVJPWGFSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4S/c1-2-6-11(7-3-1)10-20-15-18-17-14-16-12-8-4-5-9-13(12)19(14)15/h1-9H,10H2,(H,16,17).
What are the key properties of 1-benzylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
1-benzylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole has a molecular weight of 280.36 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole is sourced from PubChem (CID 1263257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).