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

C11H13N3O2S — CID 104602097

IUPAC5-(2,3-dimethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCOc1cccc(-c2nc(=S)n(C)[nH]2)c1OC
InChIInChI=1S/C11H13N3O2S/c1-14-11(17)12-10(13-14)7-5-4-6-8(15-2)9(7)16-3/h4-6H,1-3H3,(H,12,13,17)
InChIKeyBAWNCOXCOGEKPQ-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.16
Rot. Bonds3

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

5-(2,3-dimethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione (PubChem CID 104602097) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 5-(2,3-dimethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2,3-dimethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione
PubChem CID104602097
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name5-(2,3-dimethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCOc1cccc(-c2nc(=S)n(C)[nH]2)c1OC
InChIInChI=1S/C11H13N3O2S/c1-14-11(17)12-10(13-14)7-5-4-6-8(15-2)9(7)16-3/h4-6H,1-3H3,(H,12,13,17)
InChIKeyBAWNCOXCOGEKPQ-UHFFFAOYSA-N
XLogP2.16
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.16
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

2-(2,3-dimethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione
CID 106521207
5-(2,3-dimethoxyphenyl)-N,4-dimethyl-1,2,4-triazol-3-amine
CID 112596566
2-(2,3-dimethoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 26370419
3-(2,3-dimethoxyphenyl)-6-(4-fluorophenyl)pyridazine
CID 77093795
3-(2,3-dimethoxyphenyl)pyridine
CID 22001178
3,12-bis(2,3-dimethoxyphenyl)-1,2,4,5,7,8,10,11-octazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene
CID 156905120
1,2,3-trimethoxybenzene;hydrofluoride
CID 174818666
5-[5-(2,3-dimethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-amine
CID 157018296
4-(2,3-dimethoxyphenyl)-1-ethyl-5-methylpyrazole
CID 162634053
4-(2,3-dimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 5226070
2-cyclopropyl-5-(2,3-dimethoxyphenyl)-3-methylimidazol-4-amine
CID 62219821
5-[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]-3-methyl-1,2-oxazole
CID 122146031

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2,3-dimethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione (CID 104602097) is 5-(2,3-dimethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2,3-dimethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2,3-dimethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione is COc1cccc(-c2nc(=S)n(C)[nH]2)c1OC.
What is the InChIKey of 5-(2,3-dimethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The InChIKey is BAWNCOXCOGEKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-14-11(17)12-10(13-14)7-5-4-6-8(15-2)9(7)16-3/h4-6H,1-3H3,(H,12,13,17).
What are the key properties of 5-(2,3-dimethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione?
5-(2,3-dimethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione has a molecular weight of 251.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 104602097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).