4-(4-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole

C28H23F2N3OS — CID 162655469

IUPAC4-(4-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole
SMILESCOc1ccc2cc([C@H](C)c3nnc(SCc4ccc(F)cc4)n3-c3ccc(F)cc3)ccc2c1
InChIInChI=1S/C28H23F2N3OS/c1-18(20-5-6-22-16-26(34-2)14-7-21(22)15-20)27-31-32-28(33(27)25-12-10-24(30)11-13-25)35-17-19-3-8-23(29)9-4-19/h3-16,18H,17H2,1-2H3/t18-/m0/s1
InChIKeyPQNPQYHAEKFSAN-SFHVURJKSA-N
MW487.58 g/mol
LogP7.15
Rot. Bonds7

About 4-(4-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole

4-(4-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole (PubChem CID 162655469) has the molecular formula C28H23F2N3OS and a molecular weight of 487.58 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole
PubChem CID162655469
Molecular FormulaC28H23F2N3OS
Molecular Weight487.58 g/mol
Exact Mass487.15
IUPAC Name4-(4-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole
SMILESCOc1ccc2cc([C@H](C)c3nnc(SCc4ccc(F)cc4)n3-c3ccc(F)cc3)ccc2c1
InChIInChI=1S/C28H23F2N3OS/c1-18(20-5-6-22-16-26(34-2)14-7-21(22)15-20)27-31-32-28(33(27)25-12-10-24(30)11-13-25)35-17-19-3-8-23(29)9-4-19/h3-16,18H,17H2,1-2H3/t18-/m0/s1
InChIKeyPQNPQYHAEKFSAN-SFHVURJKSA-N
XLogP7.15
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzylsulfanyl-4-(4-chlorophenyl)-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole
CID 162670987
3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole
CID 24718777
[(1S)-1-[4-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249823
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,4-dimethoxybenzamide
CID 42745879
4-fluoro-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 3732705
N-[[4-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44914367
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4584215
4-(4-fluorophenyl)-3-methyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole
CID 126096387
1-(2,4-dimethoxyphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 3337716
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide
CID 4273930
4-(4-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 150391662
4-(3,4-dichlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-1,2,4-triazole
CID 42802018

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole?
The IUPAC name of 4-(4-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole (CID 162655469) is 4-(4-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole.
What is the SMILES notation for 4-(4-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole?
The canonical SMILES for 4-(4-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole is COc1ccc2cc([C@H](C)c3nnc(SCc4ccc(F)cc4)n3-c3ccc(F)cc3)ccc2c1.
What is the InChIKey of 4-(4-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole?
The InChIKey is PQNPQYHAEKFSAN-SFHVURJKSA-N. The full InChI is InChI=1S/C28H23F2N3OS/c1-18(20-5-6-22-16-26(34-2)14-7-21(22)15-20)27-31-32-28(33(27)25-12-10-24(30)11-13-25)35-17-19-3-8-23(29)9-4-19/h3-16,18H,17H2,1-2H3/t18-/m0/s1.
What are the key properties of 4-(4-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole?
4-(4-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole has a molecular weight of 487.58 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole is sourced from PubChem (CID 162655469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).