3-(4-methoxyphenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole

C11H13N3OS — CID 647629

IUPAC3-(4-methoxyphenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SC)n2C)cc1
InChIInChI=1S/C11H13N3OS/c1-14-10(12-13-11(14)16-3)8-4-6-9(15-2)7-5-8/h4-7H,1-3H3
InChIKeyJJNVTOZYUABEKT-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.21
Rot. Bonds3

About 3-(4-methoxyphenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole

3-(4-methoxyphenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole (PubChem CID 647629) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
PubChem CID647629
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name3-(4-methoxyphenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SC)n2C)cc1
InChIInChI=1S/C11H13N3OS/c1-14-10(12-13-11(14)16-3)8-4-6-9(15-2)7-5-8/h4-7H,1-3H3
InChIKeyJJNVTOZYUABEKT-UHFFFAOYSA-N
XLogP2.21
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-(4-methoxyphenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole (CID 647629) is 3-(4-methoxyphenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(4-methoxyphenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole is COc1ccc(-c2nnc(SC)n2C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is JJNVTOZYUABEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-14-10(12-13-11(14)16-3)8-4-6-9(15-2)7-5-8/h4-7H,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole?
3-(4-methoxyphenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 235.31 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 647629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).