2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole

C20H16N6OS — CID 663286

IUPAC2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
SMILESc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)nc1
InChIInChI=1S/C20H16N6OS/c1-2-8-16-15(7-1)22-18(23-16)13-28-20-25-24-19(17-9-3-4-10-21-17)26(20)12-14-6-5-11-27-14/h1-11H,12-13H2,(H,22,23)
InChIKeyLIAADDLWPWPTKD-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.15
Rot. Bonds6

About 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole

2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole (PubChem CID 663286) has the molecular formula C20H16N6OS and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
PubChem CID663286
Molecular FormulaC20H16N6OS
Molecular Weight388.46 g/mol
Exact Mass388.11
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
SMILESc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)nc1
InChIInChI=1S/C20H16N6OS/c1-2-8-16-15(7-1)22-18(23-16)13-28-20-25-24-19(17-9-3-4-10-21-17)26(20)12-14-6-5-11-27-14/h1-11H,12-13H2,(H,22,23)
InChIKeyLIAADDLWPWPTKD-UHFFFAOYSA-N
XLogP4.15
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole (CID 663286) is 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole is c1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)nc1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The InChIKey is LIAADDLWPWPTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6OS/c1-2-8-16-15(7-1)22-18(23-16)13-28-20-25-24-19(17-9-3-4-10-21-17)26(20)12-14-6-5-11-27-14/h1-11H,12-13H2,(H,22,23).
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole has a molecular weight of 388.46 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole is sourced from PubChem (CID 663286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).