4-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)triazole

C16H15N3O3S — CID 44581928

IUPAC4-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)triazole
SMILESCOc1ccc(-c2cn(-c3ccc(S(C)(=O)=O)cc3)nn2)cc1
InChIInChI=1S/C16H15N3O3S/c1-22-14-7-3-12(4-8-14)16-11-19(18-17-16)13-5-9-15(10-6-13)23(2,20)21/h3-11H,1-2H3
InChIKeyHQANSWKPIXZJFZ-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.35
Rot. Bonds4

About 4-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)triazole

4-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)triazole (PubChem CID 44581928) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)triazole.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)triazole
PubChem CID44581928
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name4-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)triazole
SMILESCOc1ccc(-c2cn(-c3ccc(S(C)(=O)=O)cc3)nn2)cc1
InChIInChI=1S/C16H15N3O3S/c1-22-14-7-3-12(4-8-14)16-11-19(18-17-16)13-5-9-15(10-6-13)23(2,20)21/h3-11H,1-2H3
InChIKeyHQANSWKPIXZJFZ-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 4-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)triazole?
The IUPAC name of 4-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)triazole (CID 44581928) is 4-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)triazole.
What is the SMILES notation for 4-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)triazole?
The canonical SMILES for 4-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)triazole is COc1ccc(-c2cn(-c3ccc(S(C)(=O)=O)cc3)nn2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)triazole?
The InChIKey is HQANSWKPIXZJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-22-14-7-3-12(4-8-14)16-11-19(18-17-16)13-5-9-15(10-6-13)23(2,20)21/h3-11H,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)triazole?
4-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)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 4-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)triazole is sourced from PubChem (CID 44581928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).