2-[6-chloro-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol

C22H18ClN5O2S — CID 2997631

IUPAC2-[6-chloro-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol
SMILESOCCn1c(CSc2nnc(-c3ccco3)n2-c2ccccc2)nc2ccc(Cl)cc21
InChIInChI=1S/C22H18ClN5O2S/c23-15-8-9-17-18(13-15)27(10-11-29)20(24-17)14-31-22-26-25-21(19-7-4-12-30-19)28(22)16-5-2-1-3-6-16/h1-9,12-13,29H,10-11,14H2
InChIKeyQKWLAUMHEQQTQF-UHFFFAOYSA-N
MW451.94 g/mol
LogP4.82
Rot. Bonds7

About 2-[6-chloro-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol

2-[6-chloro-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol (PubChem CID 2997631) has the molecular formula C22H18ClN5O2S and a molecular weight of 451.94 g/mol. Its IUPAC name is 2-[6-chloro-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[6-chloro-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol
PubChem CID2997631
Molecular FormulaC22H18ClN5O2S
Molecular Weight451.94 g/mol
Exact Mass451.09
IUPAC Name2-[6-chloro-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol
SMILESOCCn1c(CSc2nnc(-c3ccco3)n2-c2ccccc2)nc2ccc(Cl)cc21
InChIInChI=1S/C22H18ClN5O2S/c23-15-8-9-17-18(13-15)27(10-11-29)20(24-17)14-31-22-26-25-21(19-7-4-12-30-19)28(22)16-5-2-1-3-6-16/h1-9,12-13,29H,10-11,14H2
InChIKeyQKWLAUMHEQQTQF-UHFFFAOYSA-N
XLogP4.82
TPSA81.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol?
The IUPAC name of 2-[6-chloro-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol (CID 2997631) is 2-[6-chloro-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol.
What is the SMILES notation for 2-[6-chloro-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol?
The canonical SMILES for 2-[6-chloro-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol is OCCn1c(CSc2nnc(-c3ccco3)n2-c2ccccc2)nc2ccc(Cl)cc21.
What is the InChIKey of 2-[6-chloro-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol?
The InChIKey is QKWLAUMHEQQTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2S/c23-15-8-9-17-18(13-15)27(10-11-29)20(24-17)14-31-22-26-25-21(19-7-4-12-30-19)28(22)16-5-2-1-3-6-16/h1-9,12-13,29H,10-11,14H2.
What are the key properties of 2-[6-chloro-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol?
2-[6-chloro-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol has a molecular weight of 451.94 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol is sourced from PubChem (CID 2997631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).