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

C14H11F3N4O3 — CID 167785105

IUPAC4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCn3cnnc3C2)c(C(F)(F)F)c1
InChIInChI=1S/C14H11F3N4O3/c15-14(16,17)10-5-8(13(23)24)1-2-9(10)12(22)20-3-4-21-7-18-19-11(21)6-20/h1-2,5,7H,3-4,6H2,(H,23,24)
InChIKeyPMFZVZMKUMTCDS-UHFFFAOYSA-N
MW340.26 g/mol
LogP1.65
Rot. Bonds2

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

4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-(trifluoromethyl)benzoic acid (PubChem CID 167785105) has the molecular formula C14H11F3N4O3 and a molecular weight of 340.26 g/mol. Its IUPAC name is 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-(trifluoromethyl)benzoic acid
PubChem CID167785105
Molecular FormulaC14H11F3N4O3
Molecular Weight340.26 g/mol
Exact Mass340.08
IUPAC Name4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCn3cnnc3C2)c(C(F)(F)F)c1
InChIInChI=1S/C14H11F3N4O3/c15-14(16,17)10-5-8(13(23)24)1-2-9(10)12(22)20-3-4-21-7-18-19-11(21)6-20/h1-2,5,7H,3-4,6H2,(H,23,24)
InChIKeyPMFZVZMKUMTCDS-UHFFFAOYSA-N
XLogP1.65
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-(trifluoromethyl)benzoic acid (CID 167785105) is 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(C(=O)N2CCn3cnnc3C2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-(trifluoromethyl)benzoic acid?
The InChIKey is PMFZVZMKUMTCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O3/c15-14(16,17)10-5-8(13(23)24)1-2-9(10)12(22)20-3-4-21-7-18-19-11(21)6-20/h1-2,5,7H,3-4,6H2,(H,23,24).
What are the key properties of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-(trifluoromethyl)benzoic acid?
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-(trifluoromethyl)benzoic acid has a molecular weight of 340.26 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 167785105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).