4-(4-fluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]butane-1,3-dione

C20H18FN3O3 — CID 67092289

IUPAC4-(4-fluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]butane-1,3-dione
SMILESCOc1ccc(Cn2cc(C(=O)CC(=O)Cc3ccc(F)cc3)nn2)cc1
InChIInChI=1S/C20H18FN3O3/c1-27-18-8-4-15(5-9-18)12-24-13-19(22-23-24)20(26)11-17(25)10-14-2-6-16(21)7-3-14/h2-9,13H,10-12H2,1H3
InChIKeyFUOAPYSSCKSEDX-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.86
Rot. Bonds8

About 4-(4-fluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]butane-1,3-dione

4-(4-fluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]butane-1,3-dione (PubChem CID 67092289) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]butane-1,3-dione.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]butane-1,3-dione
PubChem CID67092289
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name4-(4-fluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]butane-1,3-dione
SMILESCOc1ccc(Cn2cc(C(=O)CC(=O)Cc3ccc(F)cc3)nn2)cc1
InChIInChI=1S/C20H18FN3O3/c1-27-18-8-4-15(5-9-18)12-24-13-19(22-23-24)20(26)11-17(25)10-14-2-6-16(21)7-3-14/h2-9,13H,10-12H2,1H3
InChIKeyFUOAPYSSCKSEDX-UHFFFAOYSA-N
XLogP2.86
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[1-[(4-fluorophenyl)methyl]triazol-4-yl]-[2-(4-methoxyanilino)-3-pyridinyl]methanone
CID 122221600
2-(4-methoxyphenyl)-1-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]ethanone
CID 73347920
N-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide
CID 3231000
N-[(1-ethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 42464619
N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-(4-methoxyphenyl)acetamide
CID 108538633
(4-benzylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methanone
CID 57403942
methyl 1-(naphthalen-2-ylmethyl)triazole-4-carboxylate
CID 122241268
1-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide
CID 6488121
N,1-dibenzyl-N-(4-methoxyphenyl)triazole-4-carboxamide
CID 55512888
1-[(4-methoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7442981
1-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfinylpropan-2-one
CID 64636130
N-benzyl-N-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 25368105

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]butane-1,3-dione?
The IUPAC name of 4-(4-fluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]butane-1,3-dione (CID 67092289) is 4-(4-fluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]butane-1,3-dione.
What is the SMILES notation for 4-(4-fluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]butane-1,3-dione?
The canonical SMILES for 4-(4-fluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]butane-1,3-dione is COc1ccc(Cn2cc(C(=O)CC(=O)Cc3ccc(F)cc3)nn2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]butane-1,3-dione?
The InChIKey is FUOAPYSSCKSEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-27-18-8-4-15(5-9-18)12-24-13-19(22-23-24)20(26)11-17(25)10-14-2-6-16(21)7-3-14/h2-9,13H,10-12H2,1H3.
What are the key properties of 4-(4-fluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]butane-1,3-dione?
4-(4-fluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]butane-1,3-dione has a molecular weight of 367.38 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]butane-1,3-dione is sourced from PubChem (CID 67092289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).