(S)-[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol

C22H18BrN3OS — CID 1273435

IUPAC(S)-[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol
SMILESO[C@@H](c1ccccc1)c1nnc(SCc2ccc(Br)cc2)n1-c1ccccc1
InChIInChI=1S/C22H18BrN3OS/c23-18-13-11-16(12-14-18)15-28-22-25-24-21(20(27)17-7-3-1-4-8-17)26(22)19-9-5-2-6-10-19/h1-14,20,27H,15H2/t20-/m0/s1
InChIKeyDEGIJCSGMQZKMP-FQEVSTJZSA-N
MW452.38 g/mol
LogP5.40
Rot. Bonds6

About (S)-[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol

(S)-[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol (PubChem CID 1273435) has the molecular formula C22H18BrN3OS and a molecular weight of 452.38 g/mol. Its IUPAC name is (S)-[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol.

Molecular Properties

Compound Name(S)-[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol
PubChem CID1273435
Molecular FormulaC22H18BrN3OS
Molecular Weight452.38 g/mol
Exact Mass451.04
IUPAC Name(S)-[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol
SMILESO[C@@H](c1ccccc1)c1nnc(SCc2ccc(Br)cc2)n1-c1ccccc1
InChIInChI=1S/C22H18BrN3OS/c23-18-13-11-16(12-14-18)15-28-22-25-24-21(20(27)17-7-3-1-4-8-17)26(22)19-9-5-2-6-10-19/h1-14,20,27H,15H2/t20-/m0/s1
InChIKeyDEGIJCSGMQZKMP-FQEVSTJZSA-N
XLogP5.40
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.38
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol
CID 1273436
(R)-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-phenylmethanol
CID 1238928
(S)-[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol
CID 1321333
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826556
1-[(4-bromophenyl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2773032
3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
CID 555677
4-bromo-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
CID 3133324
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 44914305
3-[(4-bromophenyl)methylsulfinylmethyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1483512
(1S,2S)-1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethane-1,2-diol
CID 99668474
(1S,2R)-1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethane-1,2-diol
CID 99668472
(R)-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-phenylmethanol
CID 7380461

Frequently Asked Questions

What is the IUPAC name of (S)-[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol?
The IUPAC name of (S)-[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol (CID 1273435) is (S)-[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol.
What is the SMILES notation for (S)-[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol?
The canonical SMILES for (S)-[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol is O[C@@H](c1ccccc1)c1nnc(SCc2ccc(Br)cc2)n1-c1ccccc1.
What is the InChIKey of (S)-[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol?
The InChIKey is DEGIJCSGMQZKMP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H18BrN3OS/c23-18-13-11-16(12-14-18)15-28-22-25-24-21(20(27)17-7-3-1-4-8-17)26(22)19-9-5-2-6-10-19/h1-14,20,27H,15H2/t20-/m0/s1.
What are the key properties of (S)-[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol?
(S)-[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol has a molecular weight of 452.38 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol is sourced from PubChem (CID 1273435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).