[5-(3-methoxyphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C20H18F3N3O3 — CID 1062031

IUPAC[5-(3-methoxyphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOc1cccc(-c2nc(OC(C)C)nn2C(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H18F3N3O3/c1-12(2)29-19-24-17(14-5-4-6-16(11-14)28-3)26(25-19)18(27)13-7-9-15(10-8-13)20(21,22)23/h4-12H,1-3H3
InChIKeyMEQJSFQLNIMKRJ-UHFFFAOYSA-N
MW405.38 g/mol
LogP4.45
Rot. Bonds5

About [5-(3-methoxyphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[5-(3-methoxyphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 1062031) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is [5-(3-methoxyphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[5-(3-methoxyphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID1062031
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name[5-(3-methoxyphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOc1cccc(-c2nc(OC(C)C)nn2C(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H18F3N3O3/c1-12(2)29-19-24-17(14-5-4-6-16(11-14)28-3)26(25-19)18(27)13-7-9-15(10-8-13)20(21,22)23/h4-12H,1-3H3
InChIKeyMEQJSFQLNIMKRJ-UHFFFAOYSA-N
XLogP4.45
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 4288152
[5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 42730372
1,3-benzodioxol-5-yl-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone
CID 42731173
(4-fluorophenyl)-[5-(2-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone
CID 42730347
1-methoxy-3-[4-(trifluoromethyl)phenyl]benzene
CID 14468002
3-fluoro-N-[3-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42809874
[5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
CID 1062023
1-(3-methoxyphenyl)-3-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]urea
CID 42777459
N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]nonanamide
CID 3714100
[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
CID 770874
(4-ethylphenyl)-[5-(2-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone
CID 42730353
N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42810019

Frequently Asked Questions

What is the IUPAC name of [5-(3-methoxyphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-(3-methoxyphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 1062031) is [5-(3-methoxyphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5-(3-methoxyphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-(3-methoxyphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone is COc1cccc(-c2nc(OC(C)C)nn2C(=O)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of [5-(3-methoxyphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is MEQJSFQLNIMKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-12(2)29-19-24-17(14-5-4-6-16(11-14)28-3)26(25-19)18(27)13-7-9-15(10-8-13)20(21,22)23/h4-12H,1-3H3.
What are the key properties of [5-(3-methoxyphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[5-(3-methoxyphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 405.38 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methoxyphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 1062031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).