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

C11H11F3N4O3 — CID 64575287

IUPAC1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIInChI=1S/C11H11F3N4O3/c12-11(13,14)7-16-15-6-5-17(3-4-18(6)7)8(19)10(1-2-10)9(20)21/h1-5H2,(H,20,21)
InChIKeyPIBXFTYSLLSPHO-UHFFFAOYSA-N
MW304.23 g/mol
LogP0.50
Rot. Bonds2

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

1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 64575287) has the molecular formula C11H11F3N4O3 and a molecular weight of 304.23 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID64575287
Molecular FormulaC11H11F3N4O3
Molecular Weight304.23 g/mol
Exact Mass304.08
IUPAC Name1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIInChI=1S/C11H11F3N4O3/c12-11(13,14)7-16-15-6-5-17(3-4-18(6)7)8(19)10(1-2-10)9(20)21/h1-5H2,(H,20,21)
InChIKeyPIBXFTYSLLSPHO-UHFFFAOYSA-N
XLogP0.50
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopropane-1-carboxylic acid (CID 64575287) is 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)CC1.
What is the InChIKey of 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is PIBXFTYSLLSPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O3/c12-11(13,14)7-16-15-6-5-17(3-4-18(6)7)8(19)10(1-2-10)9(20)21/h1-5H2,(H,20,21).
What are the key properties of 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopropane-1-carboxylic acid?
1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 304.23 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 64575287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).