1-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-propan-2-yl-1,2,4-triazole

C22H22FN5O — CID 67606398

IUPAC1-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-propan-2-yl-1,2,4-triazole
SMILESCOc1cc(-c2nc(C(C)C)n(-c3ccc(F)cc3)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H22FN5O/c1-14(2)22-25-21(26-28(22)18-8-6-17(23)7-9-18)16-5-10-19(20(11-16)29-4)27-12-15(3)24-13-27/h5-14H,1-4H3
InChIKeyGTBNLGCKQXWLLQ-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.70
Rot. Bonds5

About 1-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-propan-2-yl-1,2,4-triazole

1-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-propan-2-yl-1,2,4-triazole (PubChem CID 67606398) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-propan-2-yl-1,2,4-triazole
PubChem CID67606398
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name1-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-propan-2-yl-1,2,4-triazole
SMILESCOc1cc(-c2nc(C(C)C)n(-c3ccc(F)cc3)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H22FN5O/c1-14(2)22-25-21(26-28(22)18-8-6-17(23)7-9-18)16-5-10-19(20(11-16)29-4)27-12-15(3)24-13-27/h5-14H,1-4H3
InChIKeyGTBNLGCKQXWLLQ-UHFFFAOYSA-N
XLogP4.70
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazole
CID 67607404
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-1H-1,2,4-triazole
CID 67797926
N-(4-fluoro-2-methylphenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
CID 66856228
5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazole
CID 66856947
5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-amine
CID 66855626
N-(2-fluoro-4-methylphenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
CID 66856034
(8R)-8-(4-fluoro-2-methylphenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66855889
2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5-dimethyl-1H-imidazole
CID 66857127
(8R)-8-(4-fluoro-2-methylphenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;hydrochloride
CID 67605970
8-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
CID 42633863
[2-(4-fluorophenyl)phenyl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone
CID 166069593
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-5-[2-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 66857694

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 1-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-propan-2-yl-1,2,4-triazole (CID 67606398) is 1-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 1-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-propan-2-yl-1,2,4-triazole is COc1cc(-c2nc(C(C)C)n(-c3ccc(F)cc3)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-propan-2-yl-1,2,4-triazole?
The InChIKey is GTBNLGCKQXWLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-14(2)22-25-21(26-28(22)18-8-6-17(23)7-9-18)16-5-10-19(20(11-16)29-4)27-12-15(3)24-13-27/h5-14H,1-4H3.
What are the key properties of 1-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-propan-2-yl-1,2,4-triazole?
1-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-propan-2-yl-1,2,4-triazole has a molecular weight of 391.45 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 67606398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).