4-chloro-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid

C14H12ClF3N4O2 — CID 136550574

IUPAC4-chloro-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(CN2CCn3c(nnc3C(F)(F)F)C2)c1
InChIInChI=1S/C14H12ClF3N4O2/c15-10-2-1-8(12(23)24)5-9(10)6-21-3-4-22-11(7-21)19-20-13(22)14(16,17)18/h1-2,5H,3-4,6-7H2,(H,23,24)
InChIKeyYTKUULIRLKNHHH-UHFFFAOYSA-N
MW360.72 g/mol
LogP2.66
Rot. Bonds3

About 4-chloro-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid

4-chloro-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid (PubChem CID 136550574) has the molecular formula C14H12ClF3N4O2 and a molecular weight of 360.72 g/mol. Its IUPAC name is 4-chloro-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid
PubChem CID136550574
Molecular FormulaC14H12ClF3N4O2
Molecular Weight360.72 g/mol
Exact Mass360.06
IUPAC Name4-chloro-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(CN2CCn3c(nnc3C(F)(F)F)C2)c1
InChIInChI=1S/C14H12ClF3N4O2/c15-10-2-1-8(12(23)24)5-9(10)6-21-3-4-22-11(7-21)19-20-13(22)14(16,17)18/h1-2,5H,3-4,6-7H2,(H,23,24)
InChIKeyYTKUULIRLKNHHH-UHFFFAOYSA-N
XLogP2.66
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.72
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid
CID 136550573
7-benzyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 90906313
2-chloro-6-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile
CID 141394563
2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetamide
CID 64579223
7-[(6-chloro-2-pyridinyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 79037605
7-[(5-chloropyrazin-2-yl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 103054313
[5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]furan-2-yl]methanamine
CID 64580418
7-[(5-ethylfuran-2-yl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53186213
6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-one
CID 64575178
N-(3,4-dichlorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 167875924
N-[(3,4-dichlorophenyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 166243093
2-(2-chloro-4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 166220907

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid?
The IUPAC name of 4-chloro-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid (CID 136550574) is 4-chloro-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid is O=C(O)c1ccc(Cl)c(CN2CCn3c(nnc3C(F)(F)F)C2)c1.
What is the InChIKey of 4-chloro-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid?
The InChIKey is YTKUULIRLKNHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4O2/c15-10-2-1-8(12(23)24)5-9(10)6-21-3-4-22-11(7-21)19-20-13(22)14(16,17)18/h1-2,5H,3-4,6-7H2,(H,23,24).
What are the key properties of 4-chloro-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid?
4-chloro-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid has a molecular weight of 360.72 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid is sourced from PubChem (CID 136550574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).