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

C11H13N3O2S — CID 671837

IUPAC5-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-1,2,4-triazole
SMILESCOc1ccc(-c2nc(SC)n[nH]2)cc1OC
InChIInChI=1S/C11H13N3O2S/c1-15-8-5-4-7(6-9(8)16-2)10-12-11(17-3)14-13-10/h4-6H,1-3H3,(H,12,13,14)
InChIKeyGGPQMXCYLPKVHO-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.21
Rot. Bonds4

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

5-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-1,2,4-triazole (PubChem CID 671837) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-1,2,4-triazole
PubChem CID671837
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name5-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-1,2,4-triazole
SMILESCOc1ccc(-c2nc(SC)n[nH]2)cc1OC
InChIInChI=1S/C11H13N3O2S/c1-15-8-5-4-7(6-9(8)16-2)10-12-11(17-3)14-13-10/h4-6H,1-3H3,(H,12,13,14)
InChIKeyGGPQMXCYLPKVHO-UHFFFAOYSA-N
XLogP2.21
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693241
5-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 81283303
1-(3,4-dimethoxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1117232
(2S)-N-(3,4-dimethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554250
2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 100516683
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16583521
5-(4-ethoxy-3-methoxyphenyl)-1H-pyrazol-3-amine
CID 3480116
1-(3-fluoro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7550586
3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896768
4,5,10,11,16,17-hexakis(3,4-dimethoxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 101071642
2-(3,4-dimethoxyphenyl)-1H-imidazole;dihydrochloride
CID 139785125
4-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-2-methoxyphenol
CID 155516132

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-1,2,4-triazole (CID 671837) is 5-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-1,2,4-triazole is COc1ccc(-c2nc(SC)n[nH]2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-1,2,4-triazole?
The InChIKey is GGPQMXCYLPKVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-15-8-5-4-7(6-9(8)16-2)10-12-11(17-3)14-13-10/h4-6H,1-3H3,(H,12,13,14).
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-1,2,4-triazole?
5-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-1,2,4-triazole has a molecular weight of 251.31 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 671837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).