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

C16H13F2N5OS — CID 16624478

IUPAC1-(difluoromethyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
SMILESCn1c(SCc2nc3ccccc3n2C(F)F)nnc1-c1ccco1
InChIInChI=1S/C16H13F2N5OS/c1-22-14(12-7-4-8-24-12)20-21-16(22)25-9-13-19-10-5-2-3-6-11(10)23(13)15(17)18/h2-8,15H,9H2,1H3
InChIKeyNRYROHGTMJBMPZ-UHFFFAOYSA-N
MW361.38 g/mol
LogP4.11
Rot. Bonds5

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

1-(difluoromethyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole (PubChem CID 16624478) has the molecular formula C16H13F2N5OS and a molecular weight of 361.38 g/mol. Its IUPAC name is 1-(difluoromethyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole.

Molecular Properties

Compound Name1-(difluoromethyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
PubChem CID16624478
Molecular FormulaC16H13F2N5OS
Molecular Weight361.38 g/mol
Exact Mass361.08
IUPAC Name1-(difluoromethyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
SMILESCn1c(SCc2nc3ccccc3n2C(F)F)nnc1-c1ccco1
InChIInChI=1S/C16H13F2N5OS/c1-22-14(12-7-4-8-24-12)20-21-16(22)25-9-13-19-10-5-2-3-6-11(10)23(13)15(17)18/h2-8,15H,9H2,1H3
InChIKeyNRYROHGTMJBMPZ-UHFFFAOYSA-N
XLogP4.11
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-Furan-2-yl-1-furan-2-ylmethyl-1H-benzoimidazole
CID 650866
1-Methyl-2-(5-methyl-2-furanyl)-1H-benzimidazole
CID 806167
1-ethyl-2-(furan-2-yl)-1H-benzo[d]imidazole
CID 962232
2-({[4-(furan-2-ylmethyl)-5-(pyrazin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1H-benzimidazole
CID 662253
3-(Benzimidazol-1-ylmethyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2975342
1H-Benzimidazole, 2,2'-(2,5-furandiyl)bis[1-methyl-
CID 78489
2-{5-[2-(1H-Benzoimidazol-2-yl)-ethyl]-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl}-N-furan-2-ylmethyl-acetamide
CID 645937
2-({[4-(furan-2-ylmethyl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1H-benzimidazole
CID 663255
2-({[4-(furan-2-ylmethyl)-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1H-benzimidazole
CID 663286
2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 664890
2-({[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1H-benzimidazole
CID 664941
2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 666902

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole?
The IUPAC name of 1-(difluoromethyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole (CID 16624478) is 1-(difluoromethyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole.
What is the SMILES notation for 1-(difluoromethyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole?
The canonical SMILES for 1-(difluoromethyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole is Cn1c(SCc2nc3ccccc3n2C(F)F)nnc1-c1ccco1.
What is the InChIKey of 1-(difluoromethyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole?
The InChIKey is NRYROHGTMJBMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N5OS/c1-22-14(12-7-4-8-24-12)20-21-16(22)25-9-13-19-10-5-2-3-6-11(10)23(13)15(17)18/h2-8,15H,9H2,1H3.
What are the key properties of 1-(difluoromethyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole?
1-(difluoromethyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole has a molecular weight of 361.38 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole is sourced from PubChem (CID 16624478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).