(1R)-1-[5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine

C20H22ClFN4S — CID 7257085

IUPAC(1R)-1-[5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
SMILESC[C@H](c1nnc(S[C@H](C)c2ccccc2Cl)n1-c1ccc(F)cc1)N(C)C
InChIInChI=1S/C20H22ClFN4S/c1-13(25(3)4)19-23-24-20(26(19)16-11-9-15(22)10-12-16)27-14(2)17-7-5-6-8-18(17)21/h5-14H,1-4H3/t13-,14-/m1/s1
InChIKeyMBVKTMPUUNHYLE-ZIAGYGMSSA-N
MW404.94 g/mol
LogP5.54
Rot. Bonds6

About (1R)-1-[5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine

(1R)-1-[5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine (PubChem CID 7257085) has the molecular formula C20H22ClFN4S and a molecular weight of 404.94 g/mol. Its IUPAC name is (1R)-1-[5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name(1R)-1-[5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
PubChem CID7257085
Molecular FormulaC20H22ClFN4S
Molecular Weight404.94 g/mol
Exact Mass404.12
IUPAC Name(1R)-1-[5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
SMILESC[C@H](c1nnc(S[C@H](C)c2ccccc2Cl)n1-c1ccc(F)cc1)N(C)C
InChIInChI=1S/C20H22ClFN4S/c1-13(25(3)4)19-23-24-20(26(19)16-11-9-15(22)10-12-16)27-14(2)17-7-5-6-8-18(17)21/h5-14H,1-4H3/t13-,14-/m1/s1
InChIKeyMBVKTMPUUNHYLE-ZIAGYGMSSA-N
XLogP5.54
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.94
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(3-chlorophenyl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 25357082
(1R)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7249760
(1R)-1-[4-(4-fluorophenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7249793
3-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7249783
3-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7249781
(2R)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 2494053
3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4,5-diphenyl-1,2,4-triazole
CID 7841267
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7249747
1-[4-(4-fluorophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 17476688
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 7257035
(2S)-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 40967190
2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7249581

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The IUPAC name of (1R)-1-[5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine (CID 7257085) is (1R)-1-[5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine.
What is the SMILES notation for (1R)-1-[5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The canonical SMILES for (1R)-1-[5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine is C[C@H](c1nnc(S[C@H](C)c2ccccc2Cl)n1-c1ccc(F)cc1)N(C)C.
What is the InChIKey of (1R)-1-[5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The InChIKey is MBVKTMPUUNHYLE-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H22ClFN4S/c1-13(25(3)4)19-23-24-20(26(19)16-11-9-15(22)10-12-16)27-14(2)17-7-5-6-8-18(17)21/h5-14H,1-4H3/t13-,14-/m1/s1.
What are the key properties of (1R)-1-[5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
(1R)-1-[5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine has a molecular weight of 404.94 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 7257085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).