5-(4-chloro-3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole

C17H13ClF3N3O3S — CID 10094309

IUPAC5-(4-chloro-3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCOc1cc(-c2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)ccc1Cl
InChIInChI=1S/C17H13ClF3N3O3S/c1-27-14-9-10(3-8-13(14)18)15-22-16(17(19,20)21)23-24(15)11-4-6-12(7-5-11)28(2,25)26/h3-9H,1-2H3
InChIKeyXVDJMKVOQFOMAS-UHFFFAOYSA-N
MW431.82 g/mol
LogP4.02
Rot. Bonds4

About 5-(4-chloro-3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole

5-(4-chloro-3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 10094309) has the molecular formula C17H13ClF3N3O3S and a molecular weight of 431.82 g/mol. Its IUPAC name is 5-(4-chloro-3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-chloro-3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID10094309
Molecular FormulaC17H13ClF3N3O3S
Molecular Weight431.82 g/mol
Exact Mass431.03
IUPAC Name5-(4-chloro-3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCOc1cc(-c2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)ccc1Cl
InChIInChI=1S/C17H13ClF3N3O3S/c1-27-14-9-10(3-8-13(14)18)15-22-16(17(19,20)21)23-24(15)11-4-6-12(7-5-11)28(2,25)26/h3-9H,1-2H3
InChIKeyXVDJMKVOQFOMAS-UHFFFAOYSA-N
XLogP4.02
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.82
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 5-(4-chloro-3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole (CID 10094309) is 5-(4-chloro-3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 5-(4-chloro-3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 5-(4-chloro-3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole is COc1cc(-c2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)ccc1Cl.
What is the InChIKey of 5-(4-chloro-3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is XVDJMKVOQFOMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O3S/c1-27-14-9-10(3-8-13(14)18)15-22-16(17(19,20)21)23-24(15)11-4-6-12(7-5-11)28(2,25)26/h3-9H,1-2H3.
What are the key properties of 5-(4-chloro-3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
5-(4-chloro-3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 431.82 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 10094309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).