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

C23H23FN6O — CID 53325838

IUPAC8-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCOc1cc(-c2nnc3n2CCCN3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H23FN6O/c1-16-13-29(15-25-16)20-9-6-18(12-21(20)31-2)22-26-27-23-28(10-3-11-30(22)23)14-17-4-7-19(24)8-5-17/h4-9,12-13,15H,3,10-11,14H2,1-2H3
InChIKeyLXKILWRYAZZTJW-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.00
Rot. Bonds5

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

8-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 53325838) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name8-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID53325838
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name8-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCOc1cc(-c2nnc3n2CCCN3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H23FN6O/c1-16-13-29(15-25-16)20-9-6-18(12-21(20)31-2)22-26-27-23-28(10-3-11-30(22)23)14-17-4-7-19(24)8-5-17/h4-9,12-13,15H,3,10-11,14H2,1-2H3
InChIKeyLXKILWRYAZZTJW-UHFFFAOYSA-N
XLogP4.00
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 8-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine (CID 53325838) is 8-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 8-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 8-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine is COc1cc(-c2nnc3n2CCCN3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of 8-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is LXKILWRYAZZTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-16-13-29(15-25-16)20-9-6-18(12-21(20)31-2)22-26-27-23-28(10-3-11-30(22)23)14-17-4-7-19(24)8-5-17/h4-9,12-13,15H,3,10-11,14H2,1-2H3.
What are the key properties of 8-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine?
8-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 418.48 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 53325838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).