[3-[4-(2-fluoro-3-formylphenyl)-3-methylphenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate

C22H22FN3O3 — CID 58276531

IUPAC[3-[4-(2-fluoro-3-formylphenyl)-3-methylphenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCc1cc(-c2ncn(COC(=O)C(C)(C)C)n2)ccc1-c1cccc(C=O)c1F
InChIInChI=1S/C22H22FN3O3/c1-14-10-15(8-9-17(14)18-7-5-6-16(11-27)19(18)23)20-24-12-26(25-20)13-29-21(28)22(2,3)4/h5-12H,13H2,1-4H3
InChIKeySFZQFWZEIDIARM-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.42
Rot. Bonds5

About [3-[4-(2-fluoro-3-formylphenyl)-3-methylphenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate

[3-[4-(2-fluoro-3-formylphenyl)-3-methylphenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 58276531) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is [3-[4-(2-fluoro-3-formylphenyl)-3-methylphenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[4-(2-fluoro-3-formylphenyl)-3-methylphenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID58276531
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name[3-[4-(2-fluoro-3-formylphenyl)-3-methylphenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCc1cc(-c2ncn(COC(=O)C(C)(C)C)n2)ccc1-c1cccc(C=O)c1F
InChIInChI=1S/C22H22FN3O3/c1-14-10-15(8-9-17(14)18-7-5-6-16(11-27)19(18)23)20-24-12-26(25-20)13-29-21(28)22(2,3)4/h5-12H,13H2,1-4H3
InChIKeySFZQFWZEIDIARM-UHFFFAOYSA-N
XLogP4.42
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-fluoro-3-formylphenyl)-3-methylphenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [3-[4-(2-fluoro-3-formylphenyl)-3-methylphenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate (CID 58276531) is [3-[4-(2-fluoro-3-formylphenyl)-3-methylphenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[4-(2-fluoro-3-formylphenyl)-3-methylphenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [3-[4-(2-fluoro-3-formylphenyl)-3-methylphenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate is Cc1cc(-c2ncn(COC(=O)C(C)(C)C)n2)ccc1-c1cccc(C=O)c1F.
What is the InChIKey of [3-[4-(2-fluoro-3-formylphenyl)-3-methylphenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is SFZQFWZEIDIARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-14-10-15(8-9-17(14)18-7-5-6-16(11-27)19(18)23)20-24-12-26(25-20)13-29-21(28)22(2,3)4/h5-12H,13H2,1-4H3.
What are the key properties of [3-[4-(2-fluoro-3-formylphenyl)-3-methylphenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate?
[3-[4-(2-fluoro-3-formylphenyl)-3-methylphenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 395.43 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-fluoro-3-formylphenyl)-3-methylphenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58276531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).