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

C17H15F2N5OS — CID 16624162

IUPAC1-(difluoromethyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
SMILESCCn1c(SCc2nc3ccccc3n2C(F)F)nnc1-c1ccco1
InChIInChI=1S/C17H15F2N5OS/c1-2-23-15(13-8-5-9-25-13)21-22-17(23)26-10-14-20-11-6-3-4-7-12(11)24(14)16(18)19/h3-9,16H,2,10H2,1H3
InChIKeyGRHMBWSIFCKCEH-UHFFFAOYSA-N
MW375.40 g/mol
LogP4.60
Rot. Bonds6

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

1-(difluoromethyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole (PubChem CID 16624162) has the molecular formula C17H15F2N5OS and a molecular weight of 375.40 g/mol. Its IUPAC name is 1-(difluoromethyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole.

Molecular Properties

Compound Name1-(difluoromethyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
PubChem CID16624162
Molecular FormulaC17H15F2N5OS
Molecular Weight375.40 g/mol
Exact Mass375.10
IUPAC Name1-(difluoromethyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
SMILESCCn1c(SCc2nc3ccccc3n2C(F)F)nnc1-c1ccco1
InChIInChI=1S/C17H15F2N5OS/c1-2-23-15(13-8-5-9-25-13)21-22-17(23)26-10-14-20-11-6-3-4-7-12(11)24(14)16(18)19/h3-9,16H,2,10H2,1H3
InChIKeyGRHMBWSIFCKCEH-UHFFFAOYSA-N
XLogP4.60
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole?
The IUPAC name of 1-(difluoromethyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole (CID 16624162) is 1-(difluoromethyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole.
What is the SMILES notation for 1-(difluoromethyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole?
The canonical SMILES for 1-(difluoromethyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole is CCn1c(SCc2nc3ccccc3n2C(F)F)nnc1-c1ccco1.
What is the InChIKey of 1-(difluoromethyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole?
The InChIKey is GRHMBWSIFCKCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N5OS/c1-2-23-15(13-8-5-9-25-13)21-22-17(23)26-10-14-20-11-6-3-4-7-12(11)24(14)16(18)19/h3-9,16H,2,10H2,1H3.
What are the key properties of 1-(difluoromethyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole?
1-(difluoromethyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole has a molecular weight of 375.40 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole is sourced from PubChem (CID 16624162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).