1-[4-(4-chlorophenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine

C20H21ClN6OS2 — CID 55392210

IUPAC1-[4-(4-chlorophenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
SMILESCC(Sc1nnc(C(C)N(C)C)n1-c1ccc(Cl)cc1)c1nnc(-c2cccs2)o1
InChIInChI=1S/C20H21ClN6OS2/c1-12(26(3)4)17-22-25-20(27(17)15-9-7-14(21)8-10-15)30-13(2)18-23-24-19(28-18)16-6-5-11-29-16/h5-13H,1-4H3
InChIKeyQJYDQKUPAYDAIV-UHFFFAOYSA-N
MW461.02 g/mol
LogP5.51
Rot. Bonds7

About 1-[4-(4-chlorophenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine

1-[4-(4-chlorophenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine (PubChem CID 55392210) has the molecular formula C20H21ClN6OS2 and a molecular weight of 461.02 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
PubChem CID55392210
Molecular FormulaC20H21ClN6OS2
Molecular Weight461.02 g/mol
Exact Mass460.09
IUPAC Name1-[4-(4-chlorophenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
SMILESCC(Sc1nnc(C(C)N(C)C)n1-c1ccc(Cl)cc1)c1nnc(-c2cccs2)o1
InChIInChI=1S/C20H21ClN6OS2/c1-12(26(3)4)17-22-25-20(27(17)15-9-7-14(21)8-10-15)30-13(2)18-23-24-19(28-18)16-6-5-11-29-16/h5-13H,1-4H3
InChIKeyQJYDQKUPAYDAIV-UHFFFAOYSA-N
XLogP5.51
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.02
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[4-(4-chlorophenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine with MolForge

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Related Compounds

2-[(1S)-1-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 41136677
2-[(1S)-1-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 41038627
4-[4-phenyl-5-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]morpholine
CID 27800031
2-[1-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 46824444
2-[1-(1,5-diphenylimidazol-2-yl)sulfanylethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 18271549
3-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 7702702
3-(2-fluorophenyl)-5-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine
CID 7705382
2-[(1R)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 9437461
(1R)-1-(4-chlorophenyl)-N-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine
CID 9043981
2-thiophen-2-yl-5-[(1R)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethyl]-1,3,4-oxadiazole
CID 41143175
(2R)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 2494053
2-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-3-carboxamide
CID 55422480

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The IUPAC name of 1-[4-(4-chlorophenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine (CID 55392210) is 1-[4-(4-chlorophenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The canonical SMILES for 1-[4-(4-chlorophenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine is CC(Sc1nnc(C(C)N(C)C)n1-c1ccc(Cl)cc1)c1nnc(-c2cccs2)o1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The InChIKey is QJYDQKUPAYDAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6OS2/c1-12(26(3)4)17-22-25-20(27(17)15-9-7-14(21)8-10-15)30-13(2)18-23-24-19(28-18)16-6-5-11-29-16/h5-13H,1-4H3.
What are the key properties of 1-[4-(4-chlorophenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
1-[4-(4-chlorophenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine has a molecular weight of 461.02 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 55392210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).