1-(3,4-difluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)ethanone

C16H10F2N4OS — CID 2617590

IUPAC1-(3,4-difluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)ethanone
SMILESO=C(CSc1n[nH]c2nc3ccccc3n12)c1ccc(F)c(F)c1
InChIInChI=1S/C16H10F2N4OS/c17-10-6-5-9(7-11(10)18)14(23)8-24-16-21-20-15-19-12-3-1-2-4-13(12)22(15)16/h1-7H,8H2,(H,19,20)
InChIKeyIBDPFOJLUWJHHR-UHFFFAOYSA-N
MW344.35 g/mol
LogP3.46
Rot. Bonds4

About 1-(3,4-difluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)ethanone

1-(3,4-difluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)ethanone (PubChem CID 2617590) has the molecular formula C16H10F2N4OS and a molecular weight of 344.35 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)ethanone
PubChem CID2617590
Molecular FormulaC16H10F2N4OS
Molecular Weight344.35 g/mol
Exact Mass344.05
IUPAC Name1-(3,4-difluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)ethanone
SMILESO=C(CSc1n[nH]c2nc3ccccc3n12)c1ccc(F)c(F)c1
InChIInChI=1S/C16H10F2N4OS/c17-10-6-5-9(7-11(10)18)14(23)8-24-16-21-20-15-19-12-3-1-2-4-13(12)22(15)16/h1-7H,8H2,(H,19,20)
InChIKeyIBDPFOJLUWJHHR-UHFFFAOYSA-N
XLogP3.46
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)ethanone
CID 7159180
6-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]-4H-1,4-benzoxazin-3-one
CID 2634224
1-phenyl-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butan-1-one
CID 16506211
4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)benzamide
CID 25329317
N-[(4-chlorophenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2705274
1-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
CID 7160511
N-cyclopropyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2518349
1-[(4-chlorophenyl)methylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2617672
1-prop-2-ynylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole
CID 17190757
N-(2,6-dimethylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2469586
N-[(1R)-1-phenylethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2448523
2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2469967

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)ethanone?
The IUPAC name of 1-(3,4-difluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)ethanone (CID 2617590) is 1-(3,4-difluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)ethanone?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)ethanone is O=C(CSc1n[nH]c2nc3ccccc3n12)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)ethanone?
The InChIKey is IBDPFOJLUWJHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N4OS/c17-10-6-5-9(7-11(10)18)14(23)8-24-16-21-20-15-19-12-3-1-2-4-13(12)22(15)16/h1-7H,8H2,(H,19,20).
What are the key properties of 1-(3,4-difluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)ethanone?
1-(3,4-difluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)ethanone has a molecular weight of 344.35 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)ethanone is sourced from PubChem (CID 2617590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).