4-(4-methoxyphenyl)-3-methylsulfonyl-5-phenyl-1,2,4-triazole

C16H15N3O3S — CID 139222713

IUPAC4-(4-methoxyphenyl)-3-methylsulfonyl-5-phenyl-1,2,4-triazole
SMILESCOc1ccc(-n2c(-c3ccccc3)nnc2S(C)(=O)=O)cc1
InChIInChI=1S/C16H15N3O3S/c1-22-14-10-8-13(9-11-14)19-15(12-6-4-3-5-7-12)17-18-16(19)23(2,20)21/h3-11H,1-2H3
InChIKeyRLCBFBWEYRCIGE-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.35
Rot. Bonds4

About 4-(4-methoxyphenyl)-3-methylsulfonyl-5-phenyl-1,2,4-triazole

4-(4-methoxyphenyl)-3-methylsulfonyl-5-phenyl-1,2,4-triazole (PubChem CID 139222713) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-methylsulfonyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-methylsulfonyl-5-phenyl-1,2,4-triazole
PubChem CID139222713
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name4-(4-methoxyphenyl)-3-methylsulfonyl-5-phenyl-1,2,4-triazole
SMILESCOc1ccc(-n2c(-c3ccccc3)nnc2S(C)(=O)=O)cc1
InChIInChI=1S/C16H15N3O3S/c1-22-14-10-8-13(9-11-14)19-15(12-6-4-3-5-7-12)17-18-16(19)23(2,20)21/h3-11H,1-2H3
InChIKeyRLCBFBWEYRCIGE-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)-3-methylsulfonyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 4-(4-methoxyphenyl)-3-methylsulfonyl-5-phenyl-1,2,4-triazole (CID 139222713) is 4-(4-methoxyphenyl)-3-methylsulfonyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-methylsulfonyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 4-(4-methoxyphenyl)-3-methylsulfonyl-5-phenyl-1,2,4-triazole is COc1ccc(-n2c(-c3ccccc3)nnc2S(C)(=O)=O)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-methylsulfonyl-5-phenyl-1,2,4-triazole?
The InChIKey is RLCBFBWEYRCIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-22-14-10-8-13(9-11-14)19-15(12-6-4-3-5-7-12)17-18-16(19)23(2,20)21/h3-11H,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-3-methylsulfonyl-5-phenyl-1,2,4-triazole?
4-(4-methoxyphenyl)-3-methylsulfonyl-5-phenyl-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 4-(4-methoxyphenyl)-3-methylsulfonyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 139222713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).