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

C22H18ClN3OS — CID 1321333

IUPAC(S)-[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol
SMILESO[C@@H](c1ccccc1)c1nnc(SCc2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C22H18ClN3OS/c23-19-14-8-7-11-17(19)15-28-22-25-24-21(20(27)16-9-3-1-4-10-16)26(22)18-12-5-2-6-13-18/h1-14,20,27H,15H2/t20-/m0/s1
InChIKeyQWNKCARKUQLIOD-FQEVSTJZSA-N
MW407.93 g/mol
LogP5.29
Rot. Bonds6

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

(S)-[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol (PubChem CID 1321333) has the molecular formula C22H18ClN3OS and a molecular weight of 407.93 g/mol. Its IUPAC name is (S)-[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol.

Molecular Properties

Compound Name(S)-[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol
PubChem CID1321333
Molecular FormulaC22H18ClN3OS
Molecular Weight407.93 g/mol
Exact Mass407.09
IUPAC Name(S)-[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol
SMILESO[C@@H](c1ccccc1)c1nnc(SCc2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C22H18ClN3OS/c23-19-14-8-7-11-17(19)15-28-22-25-24-21(20(27)16-9-3-1-4-10-16)26(22)18-12-5-2-6-13-18/h1-14,20,27H,15H2/t20-/m0/s1
InChIKeyQWNKCARKUQLIOD-FQEVSTJZSA-N
XLogP5.29
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.93
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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)-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-phenylmethanol
CID 1238928
(S)-[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol
CID 1273435
(R)-[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol
CID 1273436
1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethane-1,2-diol
CID 2974870
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazole
CID 43869385
3-[(2-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole
CID 19717350
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 43867039
N-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17136997
3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799338
3-[(2-chlorophenyl)methylsulfanyl]-5-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 3945539

Frequently Asked Questions

What is the IUPAC name of (S)-[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol?
The IUPAC name of (S)-[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol (CID 1321333) is (S)-[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol.
What is the SMILES notation for (S)-[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol?
The canonical SMILES for (S)-[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol is O[C@@H](c1ccccc1)c1nnc(SCc2ccccc2Cl)n1-c1ccccc1.
What is the InChIKey of (S)-[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol?
The InChIKey is QWNKCARKUQLIOD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H18ClN3OS/c23-19-14-8-7-11-17(19)15-28-22-25-24-21(20(27)16-9-3-1-4-10-16)26(22)18-12-5-2-6-13-18/h1-14,20,27H,15H2/t20-/m0/s1.
What are the key properties of (S)-[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol?
(S)-[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol has a molecular weight of 407.93 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol is sourced from PubChem (CID 1321333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).