5-bromo-6-(2,4,6-trifluorophenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C14H10BrF6N5 — CID 87885354

IUPAC5-bromo-6-(2,4,6-trifluorophenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC[C@H](N1C(Br)=C(c2c(F)cc(F)cc2F)C(N)n2ncnc21)C(F)(F)F
InChIInChI=1S/C14H10BrF6N5/c1-5(14(19,20)21)25-11(15)10(12(22)26-13(25)23-4-24-26)9-7(17)2-6(16)3-8(9)18/h2-5,12H,22H2,1H3/t5-,12?/m0/s1
InChIKeyUQLZZGUJTOZQCB-XHBICQFHSA-N
MW442.16 g/mol
LogP3.69
Rot. Bonds2

About 5-bromo-6-(2,4,6-trifluorophenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-bromo-6-(2,4,6-trifluorophenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 87885354) has the molecular formula C14H10BrF6N5 and a molecular weight of 442.16 g/mol. Its IUPAC name is 5-bromo-6-(2,4,6-trifluorophenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-bromo-6-(2,4,6-trifluorophenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID87885354
Molecular FormulaC14H10BrF6N5
Molecular Weight442.16 g/mol
Exact Mass441.00
IUPAC Name5-bromo-6-(2,4,6-trifluorophenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC[C@H](N1C(Br)=C(c2c(F)cc(F)cc2F)C(N)n2ncnc21)C(F)(F)F
InChIInChI=1S/C14H10BrF6N5/c1-5(14(19,20)21)25-11(15)10(12(22)26-13(25)23-4-24-26)9-7(17)2-6(16)3-8(9)18/h2-5,12H,22H2,1H3/t5-,12?/m0/s1
InChIKeyUQLZZGUJTOZQCB-XHBICQFHSA-N
XLogP3.69
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.16
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

5-Methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 585531
5-Ethyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3836565
5-Amino-7-(4-fluoro-phenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 4890857
7-Amino-5-(4-fluorophenyl)-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 135509922
7-Methyl-5-phenyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135911800
5,7-Bis(4-fluorophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 2920489
5-(2,4-Difluorophenyl)-7-(4-fluorophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 4116570
1-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-amine
CID 82918182
5,7-Bis(4-fluorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 139227237
7-(2-Fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 2967400
7-(3,4-Difluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4885195
7-(3-Fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3816501

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(2,4,6-trifluorophenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-bromo-6-(2,4,6-trifluorophenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 87885354) is 5-bromo-6-(2,4,6-trifluorophenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-bromo-6-(2,4,6-trifluorophenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-bromo-6-(2,4,6-trifluorophenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is C[C@H](N1C(Br)=C(c2c(F)cc(F)cc2F)C(N)n2ncnc21)C(F)(F)F.
What is the InChIKey of 5-bromo-6-(2,4,6-trifluorophenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is UQLZZGUJTOZQCB-XHBICQFHSA-N. The full InChI is InChI=1S/C14H10BrF6N5/c1-5(14(19,20)21)25-11(15)10(12(22)26-13(25)23-4-24-26)9-7(17)2-6(16)3-8(9)18/h2-5,12H,22H2,1H3/t5-,12?/m0/s1.
What are the key properties of 5-bromo-6-(2,4,6-trifluorophenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-bromo-6-(2,4,6-trifluorophenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 442.16 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(2,4,6-trifluorophenyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 87885354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).