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

C26H29FN6O — CID 53323317

IUPAC8-[1-(4-fluorophenyl)butyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCCCC(c1ccc(F)cc1)N1CCCn2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)nnc21
InChIInChI=1S/C26H29FN6O/c1-4-6-22(19-7-10-21(27)11-8-19)32-13-5-14-33-25(29-30-26(32)33)20-9-12-23(24(15-20)34-3)31-16-18(2)28-17-31/h7-12,15-17,22H,4-6,13-14H2,1-3H3
InChIKeyVWZCQVJRXQXWOA-UHFFFAOYSA-N
MW460.56 g/mol
LogP5.34
Rot. Bonds7

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

8-[1-(4-fluorophenyl)butyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 53323317) has the molecular formula C26H29FN6O and a molecular weight of 460.56 g/mol. Its IUPAC name is 8-[1-(4-fluorophenyl)butyl]-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-[1-(4-fluorophenyl)butyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID53323317
Molecular FormulaC26H29FN6O
Molecular Weight460.56 g/mol
Exact Mass460.24
IUPAC Name8-[1-(4-fluorophenyl)butyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCCCC(c1ccc(F)cc1)N1CCCn2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)nnc21
InChIInChI=1S/C26H29FN6O/c1-4-6-22(19-7-10-21(27)11-8-19)32-13-5-14-33-25(29-30-26(32)33)20-9-12-23(24(15-20)34-3)31-16-18(2)28-17-31/h7-12,15-17,22H,4-6,13-14H2,1-3H3
InChIKeyVWZCQVJRXQXWOA-UHFFFAOYSA-N
XLogP5.34
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[1-(4-fluorophenyl)butyl]-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-[1-(4-fluorophenyl)butyl]-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-[1-(4-fluorophenyl)butyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine (CID 53323317) is 8-[1-(4-fluorophenyl)butyl]-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-[1-(4-fluorophenyl)butyl]-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-[1-(4-fluorophenyl)butyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine is CCCC(c1ccc(F)cc1)N1CCCn2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)nnc21.
What is the InChIKey of 8-[1-(4-fluorophenyl)butyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is VWZCQVJRXQXWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O/c1-4-6-22(19-7-10-21(27)11-8-19)32-13-5-14-33-25(29-30-26(32)33)20-9-12-23(24(15-20)34-3)31-16-18(2)28-17-31/h7-12,15-17,22H,4-6,13-14H2,1-3H3.
What are the key properties of 8-[1-(4-fluorophenyl)butyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine?
8-[1-(4-fluorophenyl)butyl]-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 460.56 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(4-fluorophenyl)butyl]-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 53323317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).