2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole

C23H24F2N6S — CID 32753162

IUPAC2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole
SMILESFC(F)n1c(CSc2nnc(CN3CCCC3)n2Cc2ccccc2)nc2ccccc21
InChIInChI=1S/C23H24F2N6S/c24-22(25)31-19-11-5-4-10-18(19)26-21(31)16-32-23-28-27-20(15-29-12-6-7-13-29)30(23)14-17-8-2-1-3-9-17/h1-5,8-11,22H,6-7,12-16H2
InChIKeyYTOPYFDBCLLWNU-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.96
Rot. Bonds8

About 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole

2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole (PubChem CID 32753162) has the molecular formula C23H24F2N6S and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole.

Molecular Properties

Compound Name2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole
PubChem CID32753162
Molecular FormulaC23H24F2N6S
Molecular Weight454.55 g/mol
Exact Mass454.18
IUPAC Name2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole
SMILESFC(F)n1c(CSc2nnc(CN3CCCC3)n2Cc2ccccc2)nc2ccccc21
InChIInChI=1S/C23H24F2N6S/c24-22(25)31-19-11-5-4-10-18(19)26-21(31)16-32-23-28-27-20(15-29-12-6-7-13-29)30(23)14-17-8-2-1-3-9-17/h1-5,8-11,22H,6-7,12-16H2
InChIKeyYTOPYFDBCLLWNU-UHFFFAOYSA-N
XLogP4.96
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(difluoromethyl)benzimidazole
CID 24629613
4-benzyl-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 16625188
1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 52553067
1-[[4-benzyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 112806549
1-benzyl-2-(piperidin-1-ylmethyl)benzimidazole
CID 2986295
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 16565143
2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole
CID 16625510
4-benzyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 33016041
1-[[4-benzyl-5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 16594059
8-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 24594204
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 2442850
3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 30548685

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole?
The IUPAC name of 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole (CID 32753162) is 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole.
What is the SMILES notation for 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole?
The canonical SMILES for 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole is FC(F)n1c(CSc2nnc(CN3CCCC3)n2Cc2ccccc2)nc2ccccc21.
What is the InChIKey of 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole?
The InChIKey is YTOPYFDBCLLWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6S/c24-22(25)31-19-11-5-4-10-18(19)26-21(31)16-32-23-28-27-20(15-29-12-6-7-13-29)30(23)14-17-8-2-1-3-9-17/h1-5,8-11,22H,6-7,12-16H2.
What are the key properties of 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole?
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole has a molecular weight of 454.55 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole is sourced from PubChem (CID 32753162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).