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

C14H13F3N4O2 — CID 122046657

IUPAC3-methyl-7-[(2,4,5-trifluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
SMILESCc1nnc2n1CC(C(=O)O)N(Cc1cc(F)c(F)cc1F)C2
InChIInChI=1S/C14H13F3N4O2/c1-7-18-19-13-6-20(12(14(22)23)5-21(7)13)4-8-2-10(16)11(17)3-9(8)15/h2-3,12H,4-6H2,1H3,(H,22,23)
InChIKeySKBDSRIWHUXQGO-UHFFFAOYSA-N
MW326.28 g/mol
LogP1.47
Rot. Bonds3

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

3-methyl-7-[(2,4,5-trifluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (PubChem CID 122046657) has the molecular formula C14H13F3N4O2 and a molecular weight of 326.28 g/mol. Its IUPAC name is 3-methyl-7-[(2,4,5-trifluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name3-methyl-7-[(2,4,5-trifluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
PubChem CID122046657
Molecular FormulaC14H13F3N4O2
Molecular Weight326.28 g/mol
Exact Mass326.10
IUPAC Name3-methyl-7-[(2,4,5-trifluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
SMILESCc1nnc2n1CC(C(=O)O)N(Cc1cc(F)c(F)cc1F)C2
InChIInChI=1S/C14H13F3N4O2/c1-7-18-19-13-6-20(12(14(22)23)5-21(7)13)4-8-2-10(16)11(17)3-9(8)15/h2-3,12H,4-6H2,1H3,(H,22,23)
InChIKeySKBDSRIWHUXQGO-UHFFFAOYSA-N
XLogP1.47
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-7-[(2,4,5-trifluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(2,4,5-trifluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The IUPAC name of 3-methyl-7-[(2,4,5-trifluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (CID 122046657) is 3-methyl-7-[(2,4,5-trifluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for 3-methyl-7-[(2,4,5-trifluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The canonical SMILES for 3-methyl-7-[(2,4,5-trifluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is Cc1nnc2n1CC(C(=O)O)N(Cc1cc(F)c(F)cc1F)C2.
What is the InChIKey of 3-methyl-7-[(2,4,5-trifluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The InChIKey is SKBDSRIWHUXQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2/c1-7-18-19-13-6-20(12(14(22)23)5-21(7)13)4-8-2-10(16)11(17)3-9(8)15/h2-3,12H,4-6H2,1H3,(H,22,23).
What are the key properties of 3-methyl-7-[(2,4,5-trifluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
3-methyl-7-[(2,4,5-trifluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid has a molecular weight of 326.28 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(2,4,5-trifluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 122046657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).