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

C23H18ClFN6O — CID 58375719

IUPAC7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cc(Cc2nc3nccc(-c4ccc(F)c(Cl)c4)n3n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H18ClFN6O/c1-14-12-30(13-27-14)20-6-3-15(9-21(20)32-2)10-22-28-23-26-8-7-19(31(23)29-22)16-4-5-18(25)17(24)11-16/h3-9,11-13H,10H2,1-2H3
InChIKeyLAGGTZAJLGSPJH-UHFFFAOYSA-N
MW448.89 g/mol
LogP4.68
Rot. Bonds5

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

7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 58375719) has the molecular formula C23H18ClFN6O and a molecular weight of 448.89 g/mol. Its IUPAC name is 7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID58375719
Molecular FormulaC23H18ClFN6O
Molecular Weight448.89 g/mol
Exact Mass448.12
IUPAC Name7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cc(Cc2nc3nccc(-c4ccc(F)c(Cl)c4)n3n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H18ClFN6O/c1-14-12-30(13-27-14)20-6-3-15(9-21(20)32-2)10-22-28-23-26-8-7-19(31(23)29-22)16-4-5-18(25)17(24)11-16/h3-9,11-13H,10H2,1-2H3
InChIKeyLAGGTZAJLGSPJH-UHFFFAOYSA-N
XLogP4.68
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.89
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 58375719) is 7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cc(Cc2nc3nccc(-c4ccc(F)c(Cl)c4)n3n2)ccc1-n1cnc(C)c1.
What is the InChIKey of 7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is LAGGTZAJLGSPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN6O/c1-14-12-30(13-27-14)20-6-3-15(9-21(20)32-2)10-22-28-23-26-8-7-19(31(23)29-22)16-4-5-18(25)17(24)11-16/h3-9,11-13H,10H2,1-2H3.
What are the key properties of 7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 448.89 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 58375719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).