5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazole

C22H19F4N5O — CID 66856947

IUPAC5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazole
SMILESCOc1cc(-c2nc(Cc3ccc(F)cc3C(F)(F)F)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H19F4N5O/c1-13-11-31(12-27-13)18-7-5-15(8-19(18)32-3)21-28-20(30(2)29-21)9-14-4-6-16(23)10-17(14)22(24,25)26/h4-8,10-12H,9H2,1-3H3
InChIKeyBANAPMJCUDMXOS-UHFFFAOYSA-N
MW445.42 g/mol
LogP4.73
Rot. Bonds5

About 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazole

5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazole (PubChem CID 66856947) has the molecular formula C22H19F4N5O and a molecular weight of 445.42 g/mol. Its IUPAC name is 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazole
PubChem CID66856947
Molecular FormulaC22H19F4N5O
Molecular Weight445.42 g/mol
Exact Mass445.15
IUPAC Name5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazole
SMILESCOc1cc(-c2nc(Cc3ccc(F)cc3C(F)(F)F)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H19F4N5O/c1-13-11-31(12-27-13)18-7-5-15(8-19(18)32-3)21-28-20(30(2)29-21)9-14-4-6-16(23)10-17(14)22(24,25)26/h4-8,10-12H,9H2,1-3H3
InChIKeyBANAPMJCUDMXOS-UHFFFAOYSA-N
XLogP4.73
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-5-[2-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 66857694
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-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-amine
CID 66855626
1-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-propan-2-yl-1,2,4-triazole
CID 67606398
N-(2-fluoro-4-methylphenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
CID 66856034
[4-methoxy-2-[[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]methanol
CID 67606264
2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-methyl-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine
CID 66856976
3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazole
CID 67607404
(8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
CID 67607112
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-1H-1,2,4-triazole
CID 67797926
5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(5-methoxy-2-methylphenyl)-2-methyl-1,2,4-triazol-3-amine
CID 67606450
N-(2-bromophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
CID 66856997

Frequently Asked Questions

What is the IUPAC name of 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazole (CID 66856947) is 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazole is COc1cc(-c2nc(Cc3ccc(F)cc3C(F)(F)F)n(C)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazole?
The InChIKey is BANAPMJCUDMXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5O/c1-13-11-31(12-27-13)18-7-5-15(8-19(18)32-3)21-28-20(30(2)29-21)9-14-4-6-16(23)10-17(14)22(24,25)26/h4-8,10-12H,9H2,1-3H3.
What are the key properties of 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazole?
5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazole has a molecular weight of 445.42 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 66856947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).