(4-fluorophenyl)-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]methanone

C21H18FN5O2 — CID 66856924

IUPAC(4-fluorophenyl)-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]methanone
SMILESCOc1cc(-c2nc(C(=O)c3ccc(F)cc3)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H18FN5O2/c1-13-11-27(12-23-13)17-9-6-15(10-18(17)29-3)20-24-21(26(2)25-20)19(28)14-4-7-16(22)8-5-14/h4-12H,1-3H3
InChIKeyBXWGPWVYGNJWHA-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.35
Rot. Bonds5

About (4-fluorophenyl)-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]methanone

(4-fluorophenyl)-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]methanone (PubChem CID 66856924) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is (4-fluorophenyl)-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]methanone
PubChem CID66856924
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name(4-fluorophenyl)-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]methanone
SMILESCOc1cc(-c2nc(C(=O)c3ccc(F)cc3)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H18FN5O2/c1-13-11-27(12-23-13)17-9-6-15(10-18(17)29-3)20-24-21(26(2)25-20)19(28)14-4-7-16(22)8-5-14/h4-12H,1-3H3
InChIKeyBXWGPWVYGNJWHA-UHFFFAOYSA-N
XLogP3.35
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]methanone (CID 66856924) is (4-fluorophenyl)-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]methanone is COc1cc(-c2nc(C(=O)c3ccc(F)cc3)n(C)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of (4-fluorophenyl)-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]methanone?
The InChIKey is BXWGPWVYGNJWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-13-11-27(12-23-13)17-9-6-15(10-18(17)29-3)20-24-21(26(2)25-20)19(28)14-4-7-16(22)8-5-14/h4-12H,1-3H3.
What are the key properties of (4-fluorophenyl)-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]methanone?
(4-fluorophenyl)-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]methanone has a molecular weight of 391.41 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 66856924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).