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

C21H20F3N3O3 — CID 4288152

IUPAC[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCCCCOc1nc(-c2ccc(OC)cc2)n(C(=O)c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C21H20F3N3O3/c1-3-4-13-30-20-25-18(14-7-11-17(29-2)12-8-14)27(26-20)19(28)15-5-9-16(10-6-15)21(22,23)24/h5-12H,3-4,13H2,1-2H3
InChIKeyWVHCJELMARVAGF-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.84
Rot. Bonds7

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

[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 4288152) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is [3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID4288152
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCCCCOc1nc(-c2ccc(OC)cc2)n(C(=O)c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C21H20F3N3O3/c1-3-4-13-30-20-25-18(14-7-11-17(29-2)12-8-14)27(26-20)19(28)15-5-9-16(10-6-15)21(22,23)24/h5-12H,3-4,13H2,1-2H3
InChIKeyWVHCJELMARVAGF-UHFFFAOYSA-N
XLogP4.84
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-butylphenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
CID 3924170
[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
CID 3640656
[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]-(4-butylphenyl)methanone
CID 42730344
[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 42731120
[3-butoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
CID 42727500
[3-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-pentylphenyl)methanone
CID 42726656
1-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one
CID 3643520
[5-(3-methoxyphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 1062031
N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42810019
[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42729927
1-[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]nonan-1-one
CID 3960635
(2-bromophenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
CID 4567184

Frequently Asked Questions

What is the IUPAC name of [3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 4288152) is [3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone is CCCCOc1nc(-c2ccc(OC)cc2)n(C(=O)c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of [3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is WVHCJELMARVAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-3-4-13-30-20-25-18(14-7-11-17(29-2)12-8-14)27(26-20)19(28)15-5-9-16(10-6-15)21(22,23)24/h5-12H,3-4,13H2,1-2H3.
What are the key properties of [3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 419.40 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 4288152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).