3-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione

C18H19N3O2S — CID 22830982

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(CCc2n[nH]c(=S)n2-c2ccccc2)cc1OC
InChIInChI=1S/C18H19N3O2S/c1-22-15-10-8-13(12-16(15)23-2)9-11-17-19-20-18(24)21(17)14-6-4-3-5-7-14/h3-8,10,12H,9,11H2,1-2H3,(H,20,24)
InChIKeyXHZKWQHRQKIFLG-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.73
Rot. Bonds6

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 22830982) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID22830982
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(CCc2n[nH]c(=S)n2-c2ccccc2)cc1OC
InChIInChI=1S/C18H19N3O2S/c1-22-15-10-8-13(12-16(15)23-2)9-11-17-19-20-18(24)21(17)14-6-4-3-5-7-14/h3-8,10,12H,9,11H2,1-2H3,(H,20,24)
InChIKeyXHZKWQHRQKIFLG-UHFFFAOYSA-N
XLogP3.73
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxyphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 17372040
4-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 2732211
3-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3632391
4-(4-ethylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 951891
4-(3-chloro-4-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 2732215
3-[(2,3-dimethoxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11163224
3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 64571510
4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 87897432
4-[(3,4-dimethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4726013
3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 890169
3-[(4-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11335642
3-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3994273

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 22830982) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione is COc1ccc(CCc2n[nH]c(=S)n2-c2ccccc2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XHZKWQHRQKIFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-22-15-10-8-13(12-16(15)23-2)9-11-17-19-20-18(24)21(17)14-6-4-3-5-7-14/h3-8,10,12H,9,11H2,1-2H3,(H,20,24).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 341.44 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 22830982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).