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

C21H19ClF2N6S — CID 16625510

IUPAC2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole
SMILESFC(F)n1c(CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)nc2ccccc21
InChIInChI=1S/C21H19ClF2N6S/c22-14-7-1-3-9-16(14)30-20(28-11-5-6-12-28)26-27-21(30)31-13-18-25-15-8-2-4-10-17(15)29(18)19(23)24/h1-4,7-10,19H,5-6,11-13H2
InChIKeyODVUUFGECHYODL-UHFFFAOYSA-N
MW460.94 g/mol
LogP5.56
Rot. Bonds6

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

2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole (PubChem CID 16625510) has the molecular formula C21H19ClF2N6S and a molecular weight of 460.94 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole.

Molecular Properties

Compound Name2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole
PubChem CID16625510
Molecular FormulaC21H19ClF2N6S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC Name2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole
SMILESFC(F)n1c(CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)nc2ccccc21
InChIInChI=1S/C21H19ClF2N6S/c22-14-7-1-3-9-16(14)30-20(28-11-5-6-12-28)26-27-21(30)31-13-18-25-15-8-2-4-10-17(15)29(18)19(23)24/h1-4,7-10,19H,5-6,11-13H2
InChIKeyODVUUFGECHYODL-UHFFFAOYSA-N
XLogP5.56
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.94
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(difluoromethyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 24630130
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole
CID 32753162
5-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 24649700
4-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 18199474
8-chloro-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 16625224
2-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
CID 46691852
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(difluoromethyl)benzimidazole
CID 24629613
1-(difluoromethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 16625040
N'-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 27763398
2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole
CID 16624998
1-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 60585096
1-(difluoromethyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzimidazole
CID 24630092

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole?
The IUPAC name of 2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole (CID 16625510) is 2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole.
What is the SMILES notation for 2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole?
The canonical SMILES for 2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole is FC(F)n1c(CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)nc2ccccc21.
What is the InChIKey of 2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole?
The InChIKey is ODVUUFGECHYODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N6S/c22-14-7-1-3-9-16(14)30-20(28-11-5-6-12-28)26-27-21(30)31-13-18-25-15-8-2-4-10-17(15)29(18)19(23)24/h1-4,7-10,19H,5-6,11-13H2.
What are the key properties of 2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole?
2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole has a molecular weight of 460.94 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole is sourced from PubChem (CID 16625510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).