2-bromo-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine

C12H10BrF3N4O — CID 134400456

IUPAC2-bromo-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)(F)Oc1ccc(N2CCCn3nc(Br)nc32)cc1
InChIInChI=1S/C12H10BrF3N4O/c13-10-17-11-19(6-1-7-20(11)18-10)8-2-4-9(5-3-8)21-12(14,15)16/h2-5H,1,6-7H2
InChIKeyOACLZXZDMCIYNY-UHFFFAOYSA-N
MW363.14 g/mol
LogP3.48
Rot. Bonds2

About 2-bromo-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine

2-bromo-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 134400456) has the molecular formula C12H10BrF3N4O and a molecular weight of 363.14 g/mol. Its IUPAC name is 2-bromo-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-bromo-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID134400456
Molecular FormulaC12H10BrF3N4O
Molecular Weight363.14 g/mol
Exact Mass362.00
IUPAC Name2-bromo-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)(F)Oc1ccc(N2CCCn3nc(Br)nc32)cc1
InChIInChI=1S/C12H10BrF3N4O/c13-10-17-11-19(6-1-7-20(11)18-10)8-2-4-9(5-3-8)21-12(14,15)16/h2-5H,1,6-7H2
InChIKeyOACLZXZDMCIYNY-UHFFFAOYSA-N
XLogP3.48
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.14
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-bromo-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine (CID 134400456) is 2-bromo-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-bromo-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-bromo-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine is FC(F)(F)Oc1ccc(N2CCCn3nc(Br)nc32)cc1.
What is the InChIKey of 2-bromo-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is OACLZXZDMCIYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N4O/c13-10-17-11-19(6-1-7-20(11)18-10)8-2-4-9(5-3-8)21-12(14,15)16/h2-5H,1,6-7H2.
What are the key properties of 2-bromo-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
2-bromo-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 363.14 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 134400456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).