2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol

C22H18FN3OS — CID 17457233

IUPAC2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
SMILESOC(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H18FN3OS/c23-18-11-13-19(14-12-18)26-21(17-9-5-2-6-10-17)24-25-22(26)28-15-20(27)16-7-3-1-4-8-16/h1-14,20,27H,15H2
InChIKeyXAHQSBAPGTTWEJ-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.90
Rot. Bonds6

About 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol

2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol (PubChem CID 17457233) has the molecular formula C22H18FN3OS and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
PubChem CID17457233
Molecular FormulaC22H18FN3OS
Molecular Weight391.47 g/mol
Exact Mass391.12
IUPAC Name2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
SMILESOC(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H18FN3OS/c23-18-11-13-19(14-12-18)26-21(17-9-5-2-6-10-17)24-25-22(26)28-15-20(27)16-7-3-1-4-8-16/h1-14,20,27H,15H2
InChIKeyXAHQSBAPGTTWEJ-UHFFFAOYSA-N
XLogP4.90
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol with MolForge

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Related Compounds

(1S)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 51927861
(1S)-1-phenyl-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 25347181
(1S)-2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 25471925
(1S)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 40953519
3-ethylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 893283
(1R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 2479408
3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 2358983
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 24565495
N-tert-butyl-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2585981
1-(azepan-1-yl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1290939
(2-amino-2-oxo-1-phenylethyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16592854
3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole
CID 82017658

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol (CID 17457233) is 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol is OC(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol?
The InChIKey is XAHQSBAPGTTWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3OS/c23-18-11-13-19(14-12-18)26-21(17-9-5-2-6-10-17)24-25-22(26)28-15-20(27)16-7-3-1-4-8-16/h1-14,20,27H,15H2.
What are the key properties of 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol?
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol has a molecular weight of 391.47 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol is sourced from PubChem (CID 17457233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).