2-[2-[4-bromo-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine

C14H12BrF3N6 — CID 123700036

IUPAC2-[2-[4-bromo-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCc1cnc(C)n2nc(C=Cc3nc(Br)cn3CC(F)(F)F)nc12
InChIInChI=1S/C14H12BrF3N6/c1-8-5-19-9(2)24-13(8)21-11(22-24)3-4-12-20-10(15)6-23(12)7-14(16,17)18/h3-6H,7H2,1-2H3
InChIKeyIVRRNSADJGPHPN-UHFFFAOYSA-N
MW401.19 g/mol
LogP3.43
Rot. Bonds3

About 2-[2-[4-bromo-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine

2-[2-[4-bromo-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine (PubChem CID 123700036) has the molecular formula C14H12BrF3N6 and a molecular weight of 401.19 g/mol. Its IUPAC name is 2-[2-[4-bromo-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine.

Molecular Properties

Compound Name2-[2-[4-bromo-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine
PubChem CID123700036
Molecular FormulaC14H12BrF3N6
Molecular Weight401.19 g/mol
Exact Mass400.03
IUPAC Name2-[2-[4-bromo-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCc1cnc(C)n2nc(C=Cc3nc(Br)cn3CC(F)(F)F)nc12
InChIInChI=1S/C14H12BrF3N6/c1-8-5-19-9(2)24-13(8)21-11(22-24)3-4-12-20-10(15)6-23(12)7-14(16,17)18/h3-6H,7H2,1-2H3
InChIKeyIVRRNSADJGPHPN-UHFFFAOYSA-N
XLogP3.43
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.19
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-bromo-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine?
The IUPAC name of 2-[2-[4-bromo-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine (CID 123700036) is 2-[2-[4-bromo-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine.
What is the SMILES notation for 2-[2-[4-bromo-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine?
The canonical SMILES for 2-[2-[4-bromo-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine is Cc1cnc(C)n2nc(C=Cc3nc(Br)cn3CC(F)(F)F)nc12.
What is the InChIKey of 2-[2-[4-bromo-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine?
The InChIKey is IVRRNSADJGPHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N6/c1-8-5-19-9(2)24-13(8)21-11(22-24)3-4-12-20-10(15)6-23(12)7-14(16,17)18/h3-6H,7H2,1-2H3.
What are the key properties of 2-[2-[4-bromo-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine?
2-[2-[4-bromo-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine has a molecular weight of 401.19 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-bromo-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine is sourced from PubChem (CID 123700036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).