(1R)-1-[4-(4-fluorophenyl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine

C21H25FN4OS — CID 7249517

IUPAC(1R)-1-[4-(4-fluorophenyl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
SMILESCc1cccc(OCCSc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C21H25FN4OS/c1-15-6-5-7-19(14-15)27-12-13-28-21-24-23-20(16(2)25(3)4)26(21)18-10-8-17(22)9-11-18/h5-11,14,16H,12-13H2,1-4H3/t16-/m1/s1
InChIKeyBQTKSNDBCQIXQU-MRXNPFEDSA-N
MW400.52 g/mol
LogP4.51
Rot. Bonds8

About (1R)-1-[4-(4-fluorophenyl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine

(1R)-1-[4-(4-fluorophenyl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine (PubChem CID 7249517) has the molecular formula C21H25FN4OS and a molecular weight of 400.52 g/mol. Its IUPAC name is (1R)-1-[4-(4-fluorophenyl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name(1R)-1-[4-(4-fluorophenyl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
PubChem CID7249517
Molecular FormulaC21H25FN4OS
Molecular Weight400.52 g/mol
Exact Mass400.17
IUPAC Name(1R)-1-[4-(4-fluorophenyl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
SMILESCc1cccc(OCCSc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C21H25FN4OS/c1-15-6-5-7-19(14-15)27-12-13-28-21-24-23-20(16(2)25(3)4)26(21)18-10-8-17(22)9-11-18/h5-11,14,16H,12-13H2,1-4H3/t16-/m1/s1
InChIKeyBQTKSNDBCQIXQU-MRXNPFEDSA-N
XLogP4.51
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7256939
(1R)-1-[4-(4-fluorophenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7249793
3-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7249781
3-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7249783
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
CID 9323323
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7249747
4-(4-fluorophenyl)-3-methyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126096843
(1R)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7249760
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 7257035
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 41209340
4-[5-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 16569095
1-[4-(4-fluorophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 17476688

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(4-fluorophenyl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The IUPAC name of (1R)-1-[4-(4-fluorophenyl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine (CID 7249517) is (1R)-1-[4-(4-fluorophenyl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine.
What is the SMILES notation for (1R)-1-[4-(4-fluorophenyl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The canonical SMILES for (1R)-1-[4-(4-fluorophenyl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine is Cc1cccc(OCCSc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)c1.
What is the InChIKey of (1R)-1-[4-(4-fluorophenyl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The InChIKey is BQTKSNDBCQIXQU-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25FN4OS/c1-15-6-5-7-19(14-15)27-12-13-28-21-24-23-20(16(2)25(3)4)26(21)18-10-8-17(22)9-11-18/h5-11,14,16H,12-13H2,1-4H3/t16-/m1/s1.
What are the key properties of (1R)-1-[4-(4-fluorophenyl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
(1R)-1-[4-(4-fluorophenyl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine has a molecular weight of 400.52 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(4-fluorophenyl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 7249517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).