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

C15H14F4N4O2 — CID 122046641

IUPAC7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
SMILESCc1nnc2n1CC(C(=O)O)N(Cc1ccc(F)c(C(F)(F)F)c1)C2
InChIInChI=1S/C15H14F4N4O2/c1-8-20-21-13-7-22(12(14(24)25)6-23(8)13)5-9-2-3-11(16)10(4-9)15(17,18)19/h2-4,12H,5-7H2,1H3,(H,24,25)
InChIKeyXMDYTMMESFRZTC-UHFFFAOYSA-N
MW358.30 g/mol
LogP2.21
Rot. Bonds3

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

7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (PubChem CID 122046641) has the molecular formula C15H14F4N4O2 and a molecular weight of 358.30 g/mol. Its IUPAC name is 7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
PubChem CID122046641
Molecular FormulaC15H14F4N4O2
Molecular Weight358.30 g/mol
Exact Mass358.11
IUPAC Name7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
SMILESCc1nnc2n1CC(C(=O)O)N(Cc1ccc(F)c(C(F)(F)F)c1)C2
InChIInChI=1S/C15H14F4N4O2/c1-8-20-21-13-7-22(12(14(24)25)6-23(8)13)5-9-2-3-11(16)10(4-9)15(17,18)19/h2-4,12H,5-7H2,1H3,(H,24,25)
InChIKeyXMDYTMMESFRZTC-UHFFFAOYSA-N
XLogP2.21
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The IUPAC name of 7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (CID 122046641) is 7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for 7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The canonical SMILES for 7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is Cc1nnc2n1CC(C(=O)O)N(Cc1ccc(F)c(C(F)(F)F)c1)C2.
What is the InChIKey of 7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The InChIKey is XMDYTMMESFRZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4N4O2/c1-8-20-21-13-7-22(12(14(24)25)6-23(8)13)5-9-2-3-11(16)10(4-9)15(17,18)19/h2-4,12H,5-7H2,1H3,(H,24,25).
What are the key properties of 7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid has a molecular weight of 358.30 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 122046641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).