4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde

C18H17F3N6O2 — CID 177221630

IUPAC4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccn2nc(N3CCN(C=O)CC3)nc2n1
InChIInChI=1S/C18H17F3N6O2/c1-11-8-12(18(19,20)21)9-14(29)15(11)13-2-3-27-16(22-13)23-17(24-27)26-6-4-25(10-28)5-7-26/h2-3,8-10,29H,4-7H2,1H3
InChIKeyJMCBBOXFYFEXEC-UHFFFAOYSA-N
MW406.37 g/mol
LogP2.10
Rot. Bonds3

About 4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde

4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde (PubChem CID 177221630) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is 4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde
PubChem CID177221630
Molecular FormulaC18H17F3N6O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC Name4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccn2nc(N3CCN(C=O)CC3)nc2n1
InChIInChI=1S/C18H17F3N6O2/c1-11-8-12(18(19,20)21)9-14(29)15(11)13-2-3-27-16(22-13)23-17(24-27)26-6-4-25(10-28)5-7-26/h2-3,8-10,29H,4-7H2,1H3
InChIKeyJMCBBOXFYFEXEC-UHFFFAOYSA-N
XLogP2.10
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 177221673
2-[2-[(3aR)-3a-methyl-1,1-dioxo-3,4,6,7-tetrahydro-2H-[1,2,5]thiadiazolo[2,3-a]pyrazin-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 177221617
3-methyl-2-[7-(oxetan-3-yl)-2-piperidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-5-(trifluoromethyl)phenol
CID 177019237
ethane;3-methyl-2-(2-methylpyrazolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)phenol
CID 177136418
CID 177019247
CID 177019247
3-methyl-2-(2-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-5-yl)-5-(trifluoromethyl)phenol;2,2,2-trifluoroacetic acid
CID 170171974
4-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-5-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-2-yl]piperazine-1-carbaldehyde
CID 23594926
acetylene;2-[6-amino-5-(methyliminomethyl)-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane;1-methylpyrrolidine
CID 177136430
2-[2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 175894294
3-methyl-2-[6-(piperidin-1-ylmethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 177105946
3-methyl-2-[2-(5-oxaspiro[3.5]nonan-8-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol
CID 177223166
2-[6-[(benzylamino)methyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 177105905

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde (CID 177221630) is 4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde is Cc1cc(C(F)(F)F)cc(O)c1-c1ccn2nc(N3CCN(C=O)CC3)nc2n1.
What is the InChIKey of 4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde?
The InChIKey is JMCBBOXFYFEXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O2/c1-11-8-12(18(19,20)21)9-14(29)15(11)13-2-3-27-16(22-13)23-17(24-27)26-6-4-25(10-28)5-7-26/h2-3,8-10,29H,4-7H2,1H3.
What are the key properties of 4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde?
4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde has a molecular weight of 406.37 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 177221630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).