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

C17H17N3O2S — CID 11163224

IUPAC3-[(2,3-dimethoxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(Cc2n[nH]c(=S)n2-c2ccccc2)c1OC
InChIInChI=1S/C17H17N3O2S/c1-21-14-10-6-7-12(16(14)22-2)11-15-18-19-17(23)20(15)13-8-4-3-5-9-13/h3-10H,11H2,1-2H3,(H,19,23)
InChIKeyNOPYAEFNZPMSJU-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.54
Rot. Bonds5

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

3-[(2,3-dimethoxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 11163224) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-[(2,3-dimethoxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2,3-dimethoxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID11163224
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name3-[(2,3-dimethoxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(Cc2n[nH]c(=S)n2-c2ccccc2)c1OC
InChIInChI=1S/C17H17N3O2S/c1-21-14-10-6-7-12(16(14)22-2)11-15-18-19-17(23)20(15)13-8-4-3-5-9-13/h3-10H,11H2,1-2H3,(H,19,23)
InChIKeyNOPYAEFNZPMSJU-UHFFFAOYSA-N
XLogP3.54
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.54
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

3-[(2,3-dichlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11439084
3-[(2-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 5129956
3-(1H-indol-3-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3287082
3-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 22830982
7,8-dimethoxy-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one
CID 4871208
4-amino-6-[(2,3-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 98713221
3-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3632391
6-[(2,3-dimethoxyphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 82554977
4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 87897432
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-[(2,3-dichlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3705802

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethoxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2,3-dimethoxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 11163224) is 3-[(2,3-dimethoxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2,3-dimethoxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2,3-dimethoxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is COc1cccc(Cc2n[nH]c(=S)n2-c2ccccc2)c1OC.
What is the InChIKey of 3-[(2,3-dimethoxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NOPYAEFNZPMSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-21-14-10-6-7-12(16(14)22-2)11-15-18-19-17(23)20(15)13-8-4-3-5-9-13/h3-10H,11H2,1-2H3,(H,19,23).
What are the key properties of 3-[(2,3-dimethoxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(2,3-dimethoxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 327.41 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethoxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 11163224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).