2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]acetic acid

C12H15F3N4O2 — CID 65498458

IUPAC2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CN2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIInChI=1S/C12H15F3N4O2/c13-12(14,15)10-17-16-8-6-18(3-4-19(8)10)7-11(1-2-11)5-9(20)21/h1-7H2,(H,20,21)
InChIKeyVENDETDHXJOEHQ-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.37
Rot. Bonds4

About 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]acetic acid

2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]acetic acid (PubChem CID 65498458) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]acetic acid
PubChem CID65498458
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CN2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIInChI=1S/C12H15F3N4O2/c13-12(14,15)10-17-16-8-6-18(3-4-19(8)10)7-11(1-2-11)5-9(20)21/h1-7H2,(H,20,21)
InChIKeyVENDETDHXJOEHQ-UHFFFAOYSA-N
XLogP1.37
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]acetic acid (CID 65498458) is 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]acetic acid is O=C(O)CC1(CN2CCn3c(nnc3C(F)(F)F)C2)CC1.
What is the InChIKey of 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]acetic acid?
The InChIKey is VENDETDHXJOEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c13-12(14,15)10-17-16-8-6-18(3-4-19(8)10)7-11(1-2-11)5-9(20)21/h1-7H2,(H,20,21).
What are the key properties of 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]acetic acid?
2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]acetic acid has a molecular weight of 304.27 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65498458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).