[3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone

C20H20FN3O2 — CID 42730038

IUPAC[3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
SMILESCCCCOc1nc(-c2ccccc2F)n(C(=O)c2ccccc2C)n1
InChIInChI=1S/C20H20FN3O2/c1-3-4-13-26-20-22-18(16-11-7-8-12-17(16)21)24(23-20)19(25)15-10-6-5-9-14(15)2/h5-12H,3-4,13H2,1-2H3
InChIKeyZXXISEODWNQWQP-UHFFFAOYSA-N
MW353.40 g/mol
LogP4.26
Rot. Bonds6

About [3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone

[3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone (PubChem CID 42730038) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is [3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
PubChem CID42730038
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name[3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
SMILESCCCCOc1nc(-c2ccccc2F)n(C(=O)c2ccccc2C)n1
InChIInChI=1S/C20H20FN3O2/c1-3-4-13-26-20-22-18(16-11-7-8-12-17(16)21)24(23-20)19(25)15-10-6-5-9-14(15)2/h5-12H,3-4,13H2,1-2H3
InChIKeyZXXISEODWNQWQP-UHFFFAOYSA-N
XLogP4.26
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-ethoxyethoxy)-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]hexan-1-one
CID 42731192
(2-chlorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729510
[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone
CID 42729974
(4-ethylphenyl)-[5-(2-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone
CID 42730353
(4-fluorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729509
(4-fluorophenyl)-[5-(2-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone
CID 42730347
[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
CID 770874
(4-methoxyphenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 1061987
4-fluoro-N-[4-[5-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethoxy]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 46134213
[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]-(4-butylphenyl)methanone
CID 42730344
[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 4288152
[5-(2-chlorophenyl)-3-methoxy-1,2,4-triazol-1-yl]-naphthalen-1-ylmethanone
CID 1061681

Frequently Asked Questions

What is the IUPAC name of [3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone (CID 42730038) is [3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone is CCCCOc1nc(-c2ccccc2F)n(C(=O)c2ccccc2C)n1.
What is the InChIKey of [3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone?
The InChIKey is ZXXISEODWNQWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2/c1-3-4-13-26-20-22-18(16-11-7-8-12-17(16)21)24(23-20)19(25)15-10-6-5-9-14(15)2/h5-12H,3-4,13H2,1-2H3.
What are the key properties of [3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone?
[3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone has a molecular weight of 353.40 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 42730038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).