4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde

C19H19F3N6O2 — CID 177221673

IUPAC4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1cc(C)n2nc(N3CCN(C=O)CC3)nc2n1
InChIInChI=1S/C19H19F3N6O2/c1-11-7-13(19(20,21)22)9-15(30)16(11)14-8-12(2)28-17(23-14)24-18(25-28)27-5-3-26(10-29)4-6-27/h7-10,30H,3-6H2,1-2H3
InChIKeyLYCQTTMEBKTAMJ-UHFFFAOYSA-N
MW420.40 g/mol
LogP2.41
Rot. Bonds3

About 4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde

4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde (PubChem CID 177221673) has the molecular formula C19H19F3N6O2 and a molecular weight of 420.40 g/mol. Its IUPAC name is 4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-7-methyl-[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]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde
PubChem CID177221673
Molecular FormulaC19H19F3N6O2
Molecular Weight420.40 g/mol
Exact Mass420.15
IUPAC Name4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1cc(C)n2nc(N3CCN(C=O)CC3)nc2n1
InChIInChI=1S/C19H19F3N6O2/c1-11-7-13(19(20,21)22)9-15(30)16(11)14-8-12(2)28-17(23-14)24-18(25-28)27-5-3-26(10-29)4-6-27/h7-10,30H,3-6H2,1-2H3
InChIKeyLYCQTTMEBKTAMJ-UHFFFAOYSA-N
XLogP2.41
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.41
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]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 177221630
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
CID 177019247
CID 177019247
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
ethane;3-methyl-2-(2-methylpyrazolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)phenol
CID 177136418
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
3-methyl-2-[4-methyl-2-(oxan-4-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol
CID 177223099
[4-(5-chloro-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone
CID 177221632
3-methyl-2-[6-(piperidin-1-ylmethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 177105946
(2-methylphenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092746
acetylene;2-[6-amino-5-(methyliminomethyl)-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane;1-methylpyrrolidine
CID 177136430

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-7-methyl-[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]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde (CID 177221673) is 4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-7-methyl-[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]-7-methyl-[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]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde is Cc1cc(C(F)(F)F)cc(O)c1-c1cc(C)n2nc(N3CCN(C=O)CC3)nc2n1.
What is the InChIKey of 4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde?
The InChIKey is LYCQTTMEBKTAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O2/c1-11-7-13(19(20,21)22)9-15(30)16(11)14-8-12(2)28-17(23-14)24-18(25-28)27-5-3-26(10-29)4-6-27/h7-10,30H,3-6H2,1-2H3.
What are the key properties of 4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde?
4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde has a molecular weight of 420.40 g/mol, XLogP of 2.41, 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]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 177221673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).