1-[5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine

C24H32N4O2S — CID 112776509

IUPAC1-[5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
SMILESCCC(c1nnc(SCCOc2c(C)cccc2C)n1-c1ccc(OC)cc1)N(C)C
InChIInChI=1S/C24H32N4O2S/c1-7-21(27(4)5)23-25-26-24(28(23)19-11-13-20(29-6)14-12-19)31-16-15-30-22-17(2)9-8-10-18(22)3/h8-14,21H,7,15-16H2,1-6H3
InChIKeyHGDOKVKEMZPUAZ-UHFFFAOYSA-N
MW440.61 g/mol
LogP5.08
Rot. Bonds10

About 1-[5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine

1-[5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine (PubChem CID 112776509) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is 1-[5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name1-[5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
PubChem CID112776509
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Name1-[5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
SMILESCCC(c1nnc(SCCOc2c(C)cccc2C)n1-c1ccc(OC)cc1)N(C)C
InChIInChI=1S/C24H32N4O2S/c1-7-21(27(4)5)23-25-26-24(28(23)19-11-13-20(29-6)14-12-19)31-16-15-30-22-17(2)9-8-10-18(22)3/h8-14,21H,7,15-16H2,1-6H3
InChIKeyHGDOKVKEMZPUAZ-UHFFFAOYSA-N
XLogP5.08
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 41023863
(2S)-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 41023859
(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7256939
3-(4-methoxyphenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 4679841
(1R)-1-[4-(4-fluorophenyl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7249517
4-(4-methoxyphenyl)-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2193973
2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 2555942
3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
CID 112775652
3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole
CID 24718777
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole
CID 4579115
3-(2-chlorophenyl)-4-(4-methoxyphenyl)-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazole
CID 112775267
3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 43883596

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 1-[5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine (CID 112776509) is 1-[5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 1-[5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 1-[5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine is CCC(c1nnc(SCCOc2c(C)cccc2C)n1-c1ccc(OC)cc1)N(C)C.
What is the InChIKey of 1-[5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is HGDOKVKEMZPUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2S/c1-7-21(27(4)5)23-25-26-24(28(23)19-11-13-20(29-6)14-12-19)31-16-15-30-22-17(2)9-8-10-18(22)3/h8-14,21H,7,15-16H2,1-6H3.
What are the key properties of 1-[5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
1-[5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 440.61 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 112776509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).