2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione

C24H32FN5O2S — CID 55430120

IUPAC2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione
SMILESCOc1ccc(CCN(C)Cn2nc(C(C)N(C)C)n(-c3ccc(F)cc3)c2=S)cc1OC
InChIInChI=1S/C24H32FN5O2S/c1-17(27(2)3)23-26-29(24(33)30(23)20-10-8-19(25)9-11-20)16-28(4)14-13-18-7-12-21(31-5)22(15-18)32-6/h7-12,15,17H,13-14,16H2,1-6H3
InChIKeyOWCZWSTVAZNQHF-UHFFFAOYSA-N
MW473.62 g/mol
LogP4.31
Rot. Bonds10

About 2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione

2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione (PubChem CID 55430120) has the molecular formula C24H32FN5O2S and a molecular weight of 473.62 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione
PubChem CID55430120
Molecular FormulaC24H32FN5O2S
Molecular Weight473.62 g/mol
Exact Mass473.23
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione
SMILESCOc1ccc(CCN(C)Cn2nc(C(C)N(C)C)n(-c3ccc(F)cc3)c2=S)cc1OC
InChIInChI=1S/C24H32FN5O2S/c1-17(27(2)3)23-26-29(24(33)30(23)20-10-8-19(25)9-11-20)16-28(4)14-13-18-7-12-21(31-5)22(15-18)32-6/h7-12,15,17H,13-14,16H2,1-6H3
InChIKeyOWCZWSTVAZNQHF-UHFFFAOYSA-N
XLogP4.31
TPSA47.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-thione
CID 2379950
2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione
CID 100848273
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
3-(4-chlorophenyl)-1-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-4-methylimidazol-2-one
CID 56522246
2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
CID 26939960
1-[bis(4-fluorophenyl)methoxy]-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propan-2-ol
CID 4852479
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine
CID 19926629
1-(3,4-dimethoxyphenyl)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methylmethanamine
CID 17394198
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-methylethanamine;hydrochloride
CID 3029793
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine
CID 22758370
N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25384195
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione (CID 55430120) is 2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione is COc1ccc(CCN(C)Cn2nc(C(C)N(C)C)n(-c3ccc(F)cc3)c2=S)cc1OC.
What is the InChIKey of 2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione?
The InChIKey is OWCZWSTVAZNQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O2S/c1-17(27(2)3)23-26-29(24(33)30(23)20-10-8-19(25)9-11-20)16-28(4)14-13-18-7-12-21(31-5)22(15-18)32-6/h7-12,15,17H,13-14,16H2,1-6H3.
What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione?
2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione has a molecular weight of 473.62 g/mol, XLogP of 4.31, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 55430120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).