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

C24H23F3N6O — CID 42633502

IUPAC3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[1-(3,4,5-trifluorophenyl)ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCOc1cc(-c2nnc3n2CCCN3C(C)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H23F3N6O/c1-14-12-31(13-28-14)20-6-5-16(11-21(20)34-3)23-29-30-24-32(7-4-8-33(23)24)15(2)17-9-18(25)22(27)19(26)10-17/h5-6,9-13,15H,4,7-8H2,1-3H3
InChIKeyVZKJTPSJNUXRPA-UHFFFAOYSA-N
MW468.48 g/mol
LogP4.84
Rot. Bonds5

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

3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[1-(3,4,5-trifluorophenyl)ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 42633502) has the molecular formula C24H23F3N6O and a molecular weight of 468.48 g/mol. Its IUPAC name is 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[1-(3,4,5-trifluorophenyl)ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[1-(3,4,5-trifluorophenyl)ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID42633502
Molecular FormulaC24H23F3N6O
Molecular Weight468.48 g/mol
Exact Mass468.19
IUPAC Name3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[1-(3,4,5-trifluorophenyl)ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCOc1cc(-c2nnc3n2CCCN3C(C)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H23F3N6O/c1-14-12-31(13-28-14)20-6-5-16(11-21(20)34-3)23-29-30-24-32(7-4-8-33(23)24)15(2)17-9-18(25)22(27)19(26)10-17/h5-6,9-13,15H,4,7-8H2,1-3H3
InChIKeyVZKJTPSJNUXRPA-UHFFFAOYSA-N
XLogP4.84
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[1-(3,4,5-trifluorophenyl)ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[1-(3,4,5-trifluorophenyl)ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine (CID 42633502) is 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[1-(3,4,5-trifluorophenyl)ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[1-(3,4,5-trifluorophenyl)ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[1-(3,4,5-trifluorophenyl)ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine is COc1cc(-c2nnc3n2CCCN3C(C)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1.
What is the InChIKey of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[1-(3,4,5-trifluorophenyl)ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is VZKJTPSJNUXRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O/c1-14-12-31(13-28-14)20-6-5-16(11-21(20)34-3)23-29-30-24-32(7-4-8-33(23)24)15(2)17-9-18(25)22(27)19(26)10-17/h5-6,9-13,15H,4,7-8H2,1-3H3.
What are the key properties of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[1-(3,4,5-trifluorophenyl)ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine?
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[1-(3,4,5-trifluorophenyl)ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 468.48 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[1-(3,4,5-trifluorophenyl)ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 42633502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).