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

C17H14F3N3O3S — CID 10069373

IUPAC5-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCOc1cccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C17H14F3N3O3S/c1-26-13-5-3-4-11(10-13)15-21-16(17(18,19)20)22-23(15)12-6-8-14(9-7-12)27(2,24)25/h3-10H,1-2H3
InChIKeyCTEKXVZWJNJQEP-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.37
Rot. Bonds4

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

5-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 10069373) has the molecular formula C17H14F3N3O3S and a molecular weight of 397.38 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID10069373
Molecular FormulaC17H14F3N3O3S
Molecular Weight397.38 g/mol
Exact Mass397.07
IUPAC Name5-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCOc1cccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C17H14F3N3O3S/c1-26-13-5-3-4-11(10-13)15-21-16(17(18,19)20)22-23(15)12-6-8-14(9-7-12)27(2,24)25/h3-10H,1-2H3
InChIKeyCTEKXVZWJNJQEP-UHFFFAOYSA-N
XLogP3.37
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methoxyphenyl)-5-(4-(methylsulfonyl)phenyl)-1H-tetrazole
CID 51346951
5-(4-Methoxyphenyl)-1-(4-methylsulfonylphenyl)tetrazole
CID 57393944
2-[5-(2-Hydroxyphenyl)-1-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenol
CID 177371922
4-[3-(2-Hydroxy-5-methoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide
CID 177371923
1-(4-Methoxyphenyl)-3-phenyl-5-(trifluoromethyl)-1h-1,2,4-triazole
CID 139033802
5-{[(4-methoxyphenyl)sulfonyl]methyl}-1-[3-(trifluoromethyl)phenyl]-1H-tetrazole
CID 16460729
3-{[(3,5-Difluorophenyl)methyl]sulfanyl}-5-(3-methoxyphenyl)-4-phenyl-4H-1,2,4-triazole
CID 45952620
4-fluoro-N-[3-[3-methoxy-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]benzenesulfonamide
CID 132454102
3-[(2,6-difluorobenzyl)sulfanyl]-5-(3-methoxyphenyl)-4-phenyl-4H-1,2,4-triazole
CID 1945965
3-[(4-fluorobenzyl)sulfanyl]-5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazole
CID 4316042
4-[5-(4-Methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
CID 9865597
1-(4-Methoxyphenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 9880723

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 5-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole (CID 10069373) is 5-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 5-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 5-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole is COc1cccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is CTEKXVZWJNJQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3S/c1-26-13-5-3-4-11(10-13)15-21-16(17(18,19)20)22-23(15)12-6-8-14(9-7-12)27(2,24)25/h3-10H,1-2H3.
What are the key properties of 5-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
5-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 397.38 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 10069373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).