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

C14H12ClF3N4O2 — CID 136550573

IUPAC3-chloro-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cl)c1CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C14H12ClF3N4O2/c15-10-3-1-2-8(12(23)24)9(10)6-21-4-5-22-11(7-21)19-20-13(22)14(16,17)18/h1-3H,4-7H2,(H,23,24)
InChIKeyWCLYJXLSUUOIDA-UHFFFAOYSA-N
MW360.72 g/mol
LogP2.66
Rot. Bonds3

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

3-chloro-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid (PubChem CID 136550573) has the molecular formula C14H12ClF3N4O2 and a molecular weight of 360.72 g/mol. Its IUPAC name is 3-chloro-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid
PubChem CID136550573
Molecular FormulaC14H12ClF3N4O2
Molecular Weight360.72 g/mol
Exact Mass360.06
IUPAC Name3-chloro-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cl)c1CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C14H12ClF3N4O2/c15-10-3-1-2-8(12(23)24)9(10)6-21-4-5-22-11(7-21)19-20-13(22)14(16,17)18/h1-3H,4-7H2,(H,23,24)
InChIKeyWCLYJXLSUUOIDA-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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid?
The IUPAC name of 3-chloro-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid (CID 136550573) is 3-chloro-2-[[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 3-chloro-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid?
The canonical SMILES for 3-chloro-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid is O=C(O)c1cccc(Cl)c1CN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 3-chloro-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid?
The InChIKey is WCLYJXLSUUOIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4O2/c15-10-3-1-2-8(12(23)24)9(10)6-21-4-5-22-11(7-21)19-20-13(22)14(16,17)18/h1-3H,4-7H2,(H,23,24).
What are the key properties of 3-chloro-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid?
3-chloro-2-[[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 3-chloro-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid is sourced from PubChem (CID 136550573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).