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

C21H17N5OS — CID 2438920

IUPAC2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
SMILESc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)cc1
InChIInChI=1S/C21H17N5OS/c1-2-7-15(8-3-1)20-24-25-21(26(20)13-16-9-6-12-27-16)28-14-19-22-17-10-4-5-11-18(17)23-19/h1-12H,13-14H2,(H,22,23)
InChIKeyRHUJLVIFCDHLLH-UHFFFAOYSA-N
MW387.47 g/mol
LogP4.76
Rot. Bonds6

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

2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole (PubChem CID 2438920) has the molecular formula C21H17N5OS and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
PubChem CID2438920
Molecular FormulaC21H17N5OS
Molecular Weight387.47 g/mol
Exact Mass387.12
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
SMILESc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)cc1
InChIInChI=1S/C21H17N5OS/c1-2-7-15(8-3-1)20-24-25-21(26(20)13-16-9-6-12-27-16)28-14-19-22-17-10-4-5-11-18(17)23-19/h1-12H,13-14H2,(H,22,23)
InChIKeyRHUJLVIFCDHLLH-UHFFFAOYSA-N
XLogP4.76
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole (CID 2438920) is 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole is c1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)cc1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The InChIKey is RHUJLVIFCDHLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5OS/c1-2-7-15(8-3-1)20-24-25-21(26(20)13-16-9-6-12-27-16)28-14-19-22-17-10-4-5-11-18(17)23-19/h1-12H,13-14H2,(H,22,23).
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole has a molecular weight of 387.47 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole is sourced from PubChem (CID 2438920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).