1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazole

C16H15N3O3S — CID 22661044

IUPAC1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2ncnc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C16H15N3O3S/c1-22-14-7-5-13(6-8-14)19-16(17-11-18-19)12-3-9-15(10-4-12)23(2,20)21/h3-11H,1-2H3
InChIKeyXRKFKYUTWOCKQH-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.35
Rot. Bonds4

About 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazole

1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazole (PubChem CID 22661044) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazole
PubChem CID22661044
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2ncnc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C16H15N3O3S/c1-22-14-7-5-13(6-8-14)19-16(17-11-18-19)12-3-9-15(10-4-12)23(2,20)21/h3-11H,1-2H3
InChIKeyXRKFKYUTWOCKQH-UHFFFAOYSA-N
XLogP2.35
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazole?
The IUPAC name of 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazole (CID 22661044) is 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazole?
The canonical SMILES for 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazole is COc1ccc(-n2ncnc2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazole?
The InChIKey is XRKFKYUTWOCKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-22-14-7-5-13(6-8-14)19-16(17-11-18-19)12-3-9-15(10-4-12)23(2,20)21/h3-11H,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazole?
1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazole has a molecular weight of 329.38 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazole is sourced from PubChem (CID 22661044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).