1-(3-bromophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol

C21H23BrN4OS — CID 112814976

IUPAC1-(3-bromophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
SMILESOC(CSc1nnc(N2CCCCC2)n1-c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C21H23BrN4OS/c22-17-9-7-8-16(14-17)19(27)15-28-21-24-23-20(25-12-5-2-6-13-25)26(21)18-10-3-1-4-11-18/h1,3-4,7-11,14,19,27H,2,5-6,12-13,15H2
InChIKeyZQZMVXCZTIMDKR-UHFFFAOYSA-N
MW459.41 g/mol
LogP4.85
Rot. Bonds6

About 1-(3-bromophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol

1-(3-bromophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol (PubChem CID 112814976) has the molecular formula C21H23BrN4OS and a molecular weight of 459.41 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
PubChem CID112814976
Molecular FormulaC21H23BrN4OS
Molecular Weight459.41 g/mol
Exact Mass458.08
IUPAC Name1-(3-bromophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
SMILESOC(CSc1nnc(N2CCCCC2)n1-c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C21H23BrN4OS/c22-17-9-7-8-16(14-17)19(27)15-28-21-24-23-20(25-12-5-2-6-13-25)26(21)18-10-3-1-4-11-18/h1,3-4,7-11,14,19,27H,2,5-6,12-13,15H2
InChIKeyZQZMVXCZTIMDKR-UHFFFAOYSA-N
XLogP4.85
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The IUPAC name of 1-(3-bromophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol (CID 112814976) is 1-(3-bromophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol.
What is the SMILES notation for 1-(3-bromophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The canonical SMILES for 1-(3-bromophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol is OC(CSc1nnc(N2CCCCC2)n1-c1ccccc1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The InChIKey is ZQZMVXCZTIMDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4OS/c22-17-9-7-8-16(14-17)19(27)15-28-21-24-23-20(25-12-5-2-6-13-25)26(21)18-10-3-1-4-11-18/h1,3-4,7-11,14,19,27H,2,5-6,12-13,15H2.
What are the key properties of 1-(3-bromophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
1-(3-bromophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol has a molecular weight of 459.41 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol is sourced from PubChem (CID 112814976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).