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

C19H16FN5O — CID 67606457

IUPAC5-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole
SMILESCOc1cc(-c2n[nH]c(-c3ccc(F)cc3)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C19H16FN5O/c1-12-10-25(11-21-12)16-8-5-14(9-17(16)26-2)19-22-18(23-24-19)13-3-6-15(20)7-4-13/h3-11H,1-2H3,(H,22,23,24)
InChIKeyIKCLWBGAOUNCME-UHFFFAOYSA-N
MW349.37 g/mol
LogP3.78
Rot. Bonds4

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

5-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole (PubChem CID 67606457) has the molecular formula C19H16FN5O and a molecular weight of 349.37 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole
PubChem CID67606457
Molecular FormulaC19H16FN5O
Molecular Weight349.37 g/mol
Exact Mass349.13
IUPAC Name5-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole
SMILESCOc1cc(-c2n[nH]c(-c3ccc(F)cc3)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C19H16FN5O/c1-12-10-25(11-21-12)16-8-5-14(9-17(16)26-2)19-22-18(23-24-19)13-3-6-15(20)7-4-13/h3-11H,1-2H3,(H,22,23,24)
InChIKeyIKCLWBGAOUNCME-UHFFFAOYSA-N
XLogP3.78
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole (CID 67606457) is 5-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole is COc1cc(-c2n[nH]c(-c3ccc(F)cc3)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of 5-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole?
The InChIKey is IKCLWBGAOUNCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O/c1-12-10-25(11-21-12)16-8-5-14(9-17(16)26-2)19-22-18(23-24-19)13-3-6-15(20)7-4-13/h3-11H,1-2H3,(H,22,23,24).
What are the key properties of 5-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole?
5-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole has a molecular weight of 349.37 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 67606457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).