3-(2-methylpropoxy)-5-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazole

C19H18F3N3O3S — CID 42729898

IUPAC3-(2-methylpropoxy)-5-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazole
SMILESCC(C)COc1nc(-c2ccccc2)n(S(=O)(=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H18F3N3O3S/c1-13(2)12-28-18-23-17(14-7-4-3-5-8-14)25(24-18)29(26,27)16-10-6-9-15(11-16)19(20,21)22/h3-11,13H,12H2,1-2H3
InChIKeyMNDZMZOKILLQTC-UHFFFAOYSA-N
MW425.43 g/mol
LogP4.24
Rot. Bonds6

About 3-(2-methylpropoxy)-5-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazole

3-(2-methylpropoxy)-5-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazole (PubChem CID 42729898) has the molecular formula C19H18F3N3O3S and a molecular weight of 425.43 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-5-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methylpropoxy)-5-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazole
PubChem CID42729898
Molecular FormulaC19H18F3N3O3S
Molecular Weight425.43 g/mol
Exact Mass425.10
IUPAC Name3-(2-methylpropoxy)-5-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazole
SMILESCC(C)COc1nc(-c2ccccc2)n(S(=O)(=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H18F3N3O3S/c1-13(2)12-28-18-23-17(14-7-4-3-5-8-14)25(24-18)29(26,27)16-10-6-9-15(11-16)19(20,21)22/h3-11,13H,12H2,1-2H3
InChIKeyMNDZMZOKILLQTC-UHFFFAOYSA-N
XLogP4.24
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 42727485
1-(benzenesulfonyl)-5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazole
CID 42730228
N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-4-phenylbenzamide
CID 42665287
3-bromo-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778629
1-(4-tert-butylphenyl)sulfonyl-3-ethoxy-5-(4-methylphenyl)-1,2,4-triazole
CID 42729444
2-phenyl-6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 53147437
1-[(1R)-1-phenylethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 30493587
1-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-prop-2-enoxypropan-2-ol
CID 42838538
N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1030294
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-(trifluoromethyl)benzenesulfonate
CID 3419088
N-(5,6-dimethyl-1-propan-2-ylbenzimidazol-4-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 1476318
2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 169414423

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-5-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazole?
The IUPAC name of 3-(2-methylpropoxy)-5-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazole (CID 42729898) is 3-(2-methylpropoxy)-5-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-methylpropoxy)-5-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazole?
The canonical SMILES for 3-(2-methylpropoxy)-5-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazole is CC(C)COc1nc(-c2ccccc2)n(S(=O)(=O)c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 3-(2-methylpropoxy)-5-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazole?
The InChIKey is MNDZMZOKILLQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3S/c1-13(2)12-28-18-23-17(14-7-4-3-5-8-14)25(24-18)29(26,27)16-10-6-9-15(11-16)19(20,21)22/h3-11,13H,12H2,1-2H3.
What are the key properties of 3-(2-methylpropoxy)-5-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazole?
3-(2-methylpropoxy)-5-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazole has a molecular weight of 425.43 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-5-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazole is sourced from PubChem (CID 42729898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).