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

C19H15N5OS2 — CID 663255

IUPAC2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
SMILESc1coc(Cn2c(SCc3nc4ccccc4[nH]3)nnc2-c2cccs2)c1
InChIInChI=1S/C19H15N5OS2/c1-2-7-15-14(6-1)20-17(21-15)12-27-19-23-22-18(16-8-4-10-26-16)24(19)11-13-5-3-9-25-13/h1-10H,11-12H2,(H,20,21)
InChIKeyMEDYPNIEHPZTRE-UHFFFAOYSA-N
MW393.50 g/mol
LogP4.82
Rot. Bonds6

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

2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole (PubChem CID 663255) has the molecular formula C19H15N5OS2 and a molecular weight of 393.50 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
PubChem CID663255
Molecular FormulaC19H15N5OS2
Molecular Weight393.50 g/mol
Exact Mass393.07
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
SMILESc1coc(Cn2c(SCc3nc4ccccc4[nH]3)nnc2-c2cccs2)c1
InChIInChI=1S/C19H15N5OS2/c1-2-7-15-14(6-1)20-17(21-15)12-27-19-23-22-18(16-8-4-10-26-16)24(19)11-13-5-3-9-25-13/h1-10H,11-12H2,(H,20,21)
InChIKeyMEDYPNIEHPZTRE-UHFFFAOYSA-N
XLogP4.82
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 54.82
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-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole (CID 663255) is 2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole is c1coc(Cn2c(SCc3nc4ccccc4[nH]3)nnc2-c2cccs2)c1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The InChIKey is MEDYPNIEHPZTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5OS2/c1-2-7-15-14(6-1)20-17(21-15)12-27-19-23-22-18(16-8-4-10-26-16)24(19)11-13-5-3-9-25-13/h1-10H,11-12H2,(H,20,21).
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole has a molecular weight of 393.50 g/mol, XLogP of 4.82, 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-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole is sourced from PubChem (CID 663255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).