[3,5-bis(trifluoromethyl)phenyl]methyl 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

C16H11F9N4O2 — CID 86346115

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESO=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C16H11F9N4O2/c17-14(18,19)9-3-8(4-10(5-9)15(20,21)22)7-31-13(30)28-1-2-29-11(6-28)26-27-12(29)16(23,24)25/h3-5H,1-2,6-7H2
InChIKeyWPYFMVQNCQEOBM-UHFFFAOYSA-N
MW462.27 g/mol
LogP4.49
Rot. Bonds2

About [3,5-bis(trifluoromethyl)phenyl]methyl 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 86346115) has the molecular formula C16H11F9N4O2 and a molecular weight of 462.27 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID86346115
Molecular FormulaC16H11F9N4O2
Molecular Weight462.27 g/mol
Exact Mass462.07
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESO=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C16H11F9N4O2/c17-14(18,19)9-3-8(4-10(5-9)15(20,21)22)7-31-13(30)28-1-2-29-11(6-28)26-27-12(29)16(23,24)25/h3-5H,1-2,6-7H2
InChIKeyWPYFMVQNCQEOBM-UHFFFAOYSA-N
XLogP4.49
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.27
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,2,2-trifluoroacetyl) 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 134264380
methyl 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 115642436
[3,5-bis(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
CID 87123270
3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioic S-acid
CID 155331103
[3,5-bis(trifluoromethyl)phenyl]methyl 2-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90462725
[1-(aminomethyl)cyclobutyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 80591641
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(N'-hydroxycarbamimidoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 137119340
[3-fluoro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate
CID 66720623
[1-(aminomethyl)cyclopentyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 119798587
benzyl 3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 58417718
3-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid
CID 64896950
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90463208

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 86346115) is [3,5-bis(trifluoromethyl)phenyl]methyl 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is O=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is WPYFMVQNCQEOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F9N4O2/c17-14(18,19)9-3-8(4-10(5-9)15(20,21)22)7-31-13(30)28-1-2-29-11(6-28)26-27-12(29)16(23,24)25/h3-5H,1-2,6-7H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 462.27 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 86346115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).