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

C24H20ClFN6O — CID 58375653

IUPAC7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cc(Cc2nc3nc(C)cc(-c4ccc(F)c(Cl)c4)n3n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H20ClFN6O/c1-14-8-21(17-5-6-19(26)18(25)11-17)32-24(28-14)29-23(30-32)10-16-4-7-20(22(9-16)33-3)31-12-15(2)27-13-31/h4-9,11-13H,10H2,1-3H3
InChIKeyILVFPDFIBVDQFX-UHFFFAOYSA-N
MW462.92 g/mol
LogP4.99
Rot. Bonds5

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

7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 58375653) has the molecular formula C24H20ClFN6O and a molecular weight of 462.92 g/mol. Its IUPAC name is 7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-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]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID58375653
Molecular FormulaC24H20ClFN6O
Molecular Weight462.92 g/mol
Exact Mass462.14
IUPAC Name7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cc(Cc2nc3nc(C)cc(-c4ccc(F)c(Cl)c4)n3n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H20ClFN6O/c1-14-8-21(17-5-6-19(26)18(25)11-17)32-24(28-14)29-23(30-32)10-16-4-7-20(22(9-16)33-3)31-12-15(2)27-13-31/h4-9,11-13H,10H2,1-3H3
InChIKeyILVFPDFIBVDQFX-UHFFFAOYSA-N
XLogP4.99
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 54.99
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]-5-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]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 58375653) is 7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-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]-5-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]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cc(Cc2nc3nc(C)cc(-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]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ILVFPDFIBVDQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN6O/c1-14-8-21(17-5-6-19(26)18(25)11-17)32-24(28-14)29-23(30-32)10-16-4-7-20(22(9-16)33-3)31-12-15(2)27-13-31/h4-9,11-13H,10H2,1-3H3.
What are the key properties of 7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 462.92 g/mol, XLogP of 4.99, 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]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 58375653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).