(4-fluorophenyl)-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methanone

C23H21FN6O2 — CID 53316727

IUPAC(4-fluorophenyl)-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methanone
SMILESCOc1cc(-c2nnc3n2CCCN3C(=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H21FN6O2/c1-15-13-28(14-25-15)19-9-6-17(12-20(19)32-2)21-26-27-23-29(21)10-3-11-30(23)22(31)16-4-7-18(24)8-5-16/h4-9,12-14H,3,10-11H2,1-2H3
InChIKeyUFQYZHJMQICZRT-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.64
Rot. Bonds4

About (4-fluorophenyl)-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methanone

(4-fluorophenyl)-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methanone (PubChem CID 53316727) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is (4-fluorophenyl)-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methanone
PubChem CID53316727
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC Name(4-fluorophenyl)-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methanone
SMILESCOc1cc(-c2nnc3n2CCCN3C(=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H21FN6O2/c1-15-13-28(14-25-15)19-9-6-17(12-20(19)32-2)21-26-27-23-29(21)10-3-11-30(23)22(31)16-4-7-18(24)8-5-16/h4-9,12-14H,3,10-11H2,1-2H3
InChIKeyUFQYZHJMQICZRT-UHFFFAOYSA-N
XLogP3.64
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-fluorophenyl)-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methanone (CID 53316727) is (4-fluorophenyl)-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methanone is COc1cc(-c2nnc3n2CCCN3C(=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of (4-fluorophenyl)-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methanone?
The InChIKey is UFQYZHJMQICZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2/c1-15-13-28(14-25-15)19-9-6-17(12-20(19)32-2)21-26-27-23-29(21)10-3-11-30(23)22(31)16-4-7-18(24)8-5-16/h4-9,12-14H,3,10-11H2,1-2H3.
What are the key properties of (4-fluorophenyl)-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methanone?
(4-fluorophenyl)-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methanone has a molecular weight of 432.46 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methanone is sourced from PubChem (CID 53316727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).