3-hydroxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butanal

C16H14F6N4O2 — CID 87223362

IUPAC3-hydroxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butanal
SMILESO=CCC(O)C(c1cc(F)c(F)cc1F)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C16H14F6N4O2/c17-9-6-11(19)10(18)5-8(9)14(12(28)1-4-27)25-2-3-26-13(7-25)23-24-15(26)16(20,21)22/h4-6,12,14,28H,1-3,7H2
InChIKeyANLIYTCSBMIRPS-UHFFFAOYSA-N
MW408.30 g/mol
LogP2.22
Rot. Bonds5

About 3-hydroxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butanal

3-hydroxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butanal (PubChem CID 87223362) has the molecular formula C16H14F6N4O2 and a molecular weight of 408.30 g/mol. Its IUPAC name is 3-hydroxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butanal.

Molecular Properties

Compound Name3-hydroxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butanal
PubChem CID87223362
Molecular FormulaC16H14F6N4O2
Molecular Weight408.30 g/mol
Exact Mass408.10
IUPAC Name3-hydroxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butanal
SMILESO=CCC(O)C(c1cc(F)c(F)cc1F)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C16H14F6N4O2/c17-9-6-11(19)10(18)5-8(9)14(12(28)1-4-27)25-2-3-26-13(7-25)23-24-15(26)16(20,21)22/h4-6,12,14,28H,1-3,7H2
InChIKeyANLIYTCSBMIRPS-UHFFFAOYSA-N
XLogP2.22
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butanal?
The IUPAC name of 3-hydroxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butanal (CID 87223362) is 3-hydroxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butanal.
What is the SMILES notation for 3-hydroxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butanal?
The canonical SMILES for 3-hydroxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butanal is O=CCC(O)C(c1cc(F)c(F)cc1F)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 3-hydroxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butanal?
The InChIKey is ANLIYTCSBMIRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6N4O2/c17-9-6-11(19)10(18)5-8(9)14(12(28)1-4-27)25-2-3-26-13(7-25)23-24-15(26)16(20,21)22/h4-6,12,14,28H,1-3,7H2.
What are the key properties of 3-hydroxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butanal?
3-hydroxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butanal has a molecular weight of 408.30 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butanal is sourced from PubChem (CID 87223362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).