4-benzyl-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one

C18H15F2N5OS — CID 16625188

IUPAC4-benzyl-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2nc3ccccc3n2C(F)F)n1Cc1ccccc1
InChIInChI=1S/C18H15F2N5OS/c19-16(20)25-14-9-5-4-8-13(14)21-15(25)11-27-18-23-22-17(26)24(18)10-12-6-2-1-3-7-12/h1-9,16H,10-11H2,(H,22,26)
InChIKeyXVNQHZCZJPQJEZ-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.66
Rot. Bonds6

About 4-benzyl-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one

4-benzyl-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 16625188) has the molecular formula C18H15F2N5OS and a molecular weight of 387.42 g/mol. Its IUPAC name is 4-benzyl-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-benzyl-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID16625188
Molecular FormulaC18H15F2N5OS
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC Name4-benzyl-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2nc3ccccc3n2C(F)F)n1Cc1ccccc1
InChIInChI=1S/C18H15F2N5OS/c19-16(20)25-14-9-5-4-8-13(14)21-15(25)11-27-18-23-22-17(26)24(18)10-12-6-2-1-3-7-12/h1-9,16H,10-11H2,(H,22,26)
InChIKeyXVNQHZCZJPQJEZ-UHFFFAOYSA-N
XLogP3.66
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-benzyl-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 32830038
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole
CID 32753162
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(difluoromethyl)benzimidazole
CID 24629613
4-benzyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 4857022
4-benzyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-one
CID 17434331
1-benzyl-2-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]benzimidazole
CID 23610017
1-(difluoromethyl)-2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]benzimidazole
CID 24629504
4-benzyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 18130630
7-chloro-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-propylquinazolin-4-one
CID 16624371
1-(difluoromethyl)-2-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]benzimidazole
CID 35040384
3-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 40689180
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 17465036

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-benzyl-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 16625188) is 4-benzyl-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-benzyl-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-benzyl-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(SCc2nc3ccccc3n2C(F)F)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is XVNQHZCZJPQJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5OS/c19-16(20)25-14-9-5-4-8-13(14)21-15(25)11-27-18-23-22-17(26)24(18)10-12-6-2-1-3-7-12/h1-9,16H,10-11H2,(H,22,26).
What are the key properties of 4-benzyl-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-benzyl-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 387.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 16625188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).