[1-(aminomethyl)cyclobutyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C12H16F3N5O — CID 80591641

IUPAC[1-(aminomethyl)cyclobutyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESNCC1(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)CCC1
InChIInChI=1S/C12H16F3N5O/c13-12(14,15)9-18-17-8-6-19(4-5-20(8)9)10(21)11(7-16)2-1-3-11/h1-7,16H2
InChIKeyXENIWAJHCZNIFE-UHFFFAOYSA-N
MW303.29 g/mol
LogP0.77
Rot. Bonds2

About [1-(aminomethyl)cyclobutyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

[1-(aminomethyl)cyclobutyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 80591641) has the molecular formula C12H16F3N5O and a molecular weight of 303.29 g/mol. Its IUPAC name is [1-(aminomethyl)cyclobutyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[1-(aminomethyl)cyclobutyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID80591641
Molecular FormulaC12H16F3N5O
Molecular Weight303.29 g/mol
Exact Mass303.13
IUPAC Name[1-(aminomethyl)cyclobutyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESNCC1(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)CCC1
InChIInChI=1S/C12H16F3N5O/c13-12(14,15)9-18-17-8-6-19(4-5-20(8)9)10(21)11(7-16)2-1-3-11/h1-7,16H2
InChIKeyXENIWAJHCZNIFE-UHFFFAOYSA-N
XLogP0.77
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)cyclobutyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of [1-(aminomethyl)cyclobutyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 80591641) is [1-(aminomethyl)cyclobutyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [1-(aminomethyl)cyclobutyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for [1-(aminomethyl)cyclobutyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is NCC1(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)CCC1.
What is the InChIKey of [1-(aminomethyl)cyclobutyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is XENIWAJHCZNIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5O/c13-12(14,15)9-18-17-8-6-19(4-5-20(8)9)10(21)11(7-16)2-1-3-11/h1-7,16H2.
What are the key properties of [1-(aminomethyl)cyclobutyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[1-(aminomethyl)cyclobutyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 303.29 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)cyclobutyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 80591641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).