2-bromo-4-(3-fluoro-5-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine

C12H12BrFN4 — CID 174178744

IUPAC2-bromo-4-(3-fluoro-5-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(F)cc(N2CCCn3nc(Br)nc32)c1
InChIInChI=1S/C12H12BrFN4/c1-8-5-9(14)7-10(6-8)17-3-2-4-18-12(17)15-11(13)16-18/h5-7H,2-4H2,1H3
InChIKeyKSXIQFQCWRTISY-UHFFFAOYSA-N
MW311.16 g/mol
LogP3.03
Rot. Bonds1

About 2-bromo-4-(3-fluoro-5-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine

2-bromo-4-(3-fluoro-5-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 174178744) has the molecular formula C12H12BrFN4 and a molecular weight of 311.16 g/mol. Its IUPAC name is 2-bromo-4-(3-fluoro-5-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-bromo-4-(3-fluoro-5-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID174178744
Molecular FormulaC12H12BrFN4
Molecular Weight311.16 g/mol
Exact Mass310.02
IUPAC Name2-bromo-4-(3-fluoro-5-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(F)cc(N2CCCn3nc(Br)nc32)c1
InChIInChI=1S/C12H12BrFN4/c1-8-5-9(14)7-10(6-8)17-3-2-4-18-12(17)15-11(13)16-18/h5-7H,2-4H2,1H3
InChIKeyKSXIQFQCWRTISY-UHFFFAOYSA-N
XLogP3.03
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3-fluoro-5-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-bromo-4-(3-fluoro-5-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine (CID 174178744) is 2-bromo-4-(3-fluoro-5-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-bromo-4-(3-fluoro-5-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-bromo-4-(3-fluoro-5-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(F)cc(N2CCCn3nc(Br)nc32)c1.
What is the InChIKey of 2-bromo-4-(3-fluoro-5-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is KSXIQFQCWRTISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4/c1-8-5-9(14)7-10(6-8)17-3-2-4-18-12(17)15-11(13)16-18/h5-7H,2-4H2,1H3.
What are the key properties of 2-bromo-4-(3-fluoro-5-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
2-bromo-4-(3-fluoro-5-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 311.16 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3-fluoro-5-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 174178744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).