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

C10H12F3N5O3 — CID 64576802

IUPAC2-[methyl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H12F3N5O3/c1-16(5-7(19)20)9(21)17-2-3-18-6(4-17)14-15-8(18)10(11,12)13/h2-5H2,1H3,(H,19,20)
InChIKeyFXRVBJMEZYGRFY-UHFFFAOYSA-N
MW307.23 g/mol
LogP0.25
Rot. Bonds2

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

2-[methyl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]acetic acid (PubChem CID 64576802) has the molecular formula C10H12F3N5O3 and a molecular weight of 307.23 g/mol. Its IUPAC name is 2-[methyl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]acetic acid
PubChem CID64576802
Molecular FormulaC10H12F3N5O3
Molecular Weight307.23 g/mol
Exact Mass307.09
IUPAC Name2-[methyl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H12F3N5O3/c1-16(5-7(19)20)9(21)17-2-3-18-6(4-17)14-15-8(18)10(11,12)13/h2-5H2,1H3,(H,19,20)
InChIKeyFXRVBJMEZYGRFY-UHFFFAOYSA-N
XLogP0.25
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]acetic acid (CID 64576802) is 2-[methyl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]acetic acid is CN(CC(=O)O)C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 2-[methyl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]acetic acid?
The InChIKey is FXRVBJMEZYGRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5O3/c1-16(5-7(19)20)9(21)17-2-3-18-6(4-17)14-15-8(18)10(11,12)13/h2-5H2,1H3,(H,19,20).
What are the key properties of 2-[methyl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]acetic acid?
2-[methyl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]acetic acid has a molecular weight of 307.23 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]acetic acid is sourced from PubChem (CID 64576802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).