(1S)-2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol

C21H17BrN4OS — CID 25471925

IUPAC(1S)-2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
SMILESO[C@H](CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C21H17BrN4OS/c22-17-8-10-18(11-9-17)26-20(16-7-4-12-23-13-16)24-25-21(26)28-14-19(27)15-5-2-1-3-6-15/h1-13,19,27H,14H2/t19-/m1/s1
InChIKeyLHMZHQDFKQAHMS-LJQANCHMSA-N
MW453.37 g/mol
LogP4.92
Rot. Bonds6

About (1S)-2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol

(1S)-2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol (PubChem CID 25471925) has the molecular formula C21H17BrN4OS and a molecular weight of 453.37 g/mol. Its IUPAC name is (1S)-2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
PubChem CID25471925
Molecular FormulaC21H17BrN4OS
Molecular Weight453.37 g/mol
Exact Mass452.03
IUPAC Name(1S)-2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
SMILESO[C@H](CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C21H17BrN4OS/c22-17-8-10-18(11-9-17)26-20(16-7-4-12-23-13-16)24-25-21(26)28-14-19(27)15-5-2-1-3-6-15/h1-13,19,27H,14H2/t19-/m1/s1
InChIKeyLHMZHQDFKQAHMS-LJQANCHMSA-N
XLogP4.92
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S)-2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol with MolForge

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Related Compounds

(1S)-1-phenyl-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 25347181
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 17457233
(1S)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 51927861
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4,6-dimethylpyrimidine
CID 39998156
3-[4-(4-bromophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1419507
1-(4-chlorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110884756
(1S)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 40953519
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 1390981
1-(2-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2410408
N-(2-ethyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55661693
3-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 2216369
2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865031

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol?
The IUPAC name of (1S)-2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol (CID 25471925) is (1S)-2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol.
What is the SMILES notation for (1S)-2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol?
The canonical SMILES for (1S)-2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol is O[C@H](CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of (1S)-2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol?
The InChIKey is LHMZHQDFKQAHMS-LJQANCHMSA-N. The full InChI is InChI=1S/C21H17BrN4OS/c22-17-8-10-18(11-9-17)26-20(16-7-4-12-23-13-16)24-25-21(26)28-14-19(27)15-5-2-1-3-6-15/h1-13,19,27H,14H2/t19-/m1/s1.
What are the key properties of (1S)-2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol?
(1S)-2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol has a molecular weight of 453.37 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol is sourced from PubChem (CID 25471925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).