(2S)-2-amino-4-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one

C12H18F3N5O — CID 64574830

IUPAC(2S)-2-amino-4-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H18F3N5O/c1-7(2)5-8(16)10(21)19-3-4-20-9(6-19)17-18-11(20)12(13,14)15/h7-8H,3-6,16H2,1-2H3/t8-/m0/s1
InChIKeyNTIXAUBZTXACSM-QMMMGPOBSA-N
MW305.30 g/mol
LogP1.01
Rot. Bonds3

About (2S)-2-amino-4-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one

(2S)-2-amino-4-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one (PubChem CID 64574830) has the molecular formula C12H18F3N5O and a molecular weight of 305.30 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one
PubChem CID64574830
Molecular FormulaC12H18F3N5O
Molecular Weight305.30 g/mol
Exact Mass305.15
IUPAC Name(2S)-2-amino-4-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H18F3N5O/c1-7(2)5-8(16)10(21)19-3-4-20-9(6-19)17-18-11(20)12(13,14)15/h7-8H,3-6,16H2,1-2H3/t8-/m0/s1
InChIKeyNTIXAUBZTXACSM-QMMMGPOBSA-N
XLogP1.01
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one?
The IUPAC name of (2S)-2-amino-4-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one (CID 64574830) is (2S)-2-amino-4-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one.
What is the SMILES notation for (2S)-2-amino-4-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one?
The canonical SMILES for (2S)-2-amino-4-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one is CC(C)C[C@H](N)C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of (2S)-2-amino-4-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one?
The InChIKey is NTIXAUBZTXACSM-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18F3N5O/c1-7(2)5-8(16)10(21)19-3-4-20-9(6-19)17-18-11(20)12(13,14)15/h7-8H,3-6,16H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-2-amino-4-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one?
(2S)-2-amino-4-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one has a molecular weight of 305.30 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one is sourced from PubChem (CID 64574830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).