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

C18H16ClN5OS — CID 8787313

IUPAC2-[6-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol
SMILESOCCn1c(CSc2nncn2-c2ccccc2)nc2ccc(Cl)cc21
InChIInChI=1S/C18H16ClN5OS/c19-13-6-7-15-16(10-13)23(8-9-25)17(21-15)11-26-18-22-20-12-24(18)14-4-2-1-3-5-14/h1-7,10,12,25H,8-9,11H2
InChIKeyAJCIHURACROKCB-UHFFFAOYSA-N
MW385.88 g/mol
LogP3.56
Rot. Bonds6

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

2-[6-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol (PubChem CID 8787313) has the molecular formula C18H16ClN5OS and a molecular weight of 385.88 g/mol. Its IUPAC name is 2-[6-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[6-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol
PubChem CID8787313
Molecular FormulaC18H16ClN5OS
Molecular Weight385.88 g/mol
Exact Mass385.08
IUPAC Name2-[6-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol
SMILESOCCn1c(CSc2nncn2-c2ccccc2)nc2ccc(Cl)cc21
InChIInChI=1S/C18H16ClN5OS/c19-13-6-7-15-16(10-13)23(8-9-25)17(21-15)11-26-18-22-20-12-24(18)14-4-2-1-3-5-14/h1-7,10,12,25H,8-9,11H2
InChIKeyAJCIHURACROKCB-UHFFFAOYSA-N
XLogP3.56
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol?
The IUPAC name of 2-[6-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol (CID 8787313) is 2-[6-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol.
What is the SMILES notation for 2-[6-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol?
The canonical SMILES for 2-[6-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol is OCCn1c(CSc2nncn2-c2ccccc2)nc2ccc(Cl)cc21.
What is the InChIKey of 2-[6-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol?
The InChIKey is AJCIHURACROKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5OS/c19-13-6-7-15-16(10-13)23(8-9-25)17(21-15)11-26-18-22-20-12-24(18)14-4-2-1-3-5-14/h1-7,10,12,25H,8-9,11H2.
What are the key properties of 2-[6-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol?
2-[6-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol has a molecular weight of 385.88 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol is sourced from PubChem (CID 8787313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).