(2S)-2-amino-3,3-dimethyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;dihydrochloride

C17H25Cl2N5O — CID 119898820

IUPAC(2S)-2-amino-3,3-dimethyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;dihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CCn2c(nnc2-c2ccccc2)C1.Cl.Cl
InChIInChI=1S/C17H23N5O.2ClH/c1-17(2,3)14(18)16(23)21-9-10-22-13(11-21)19-20-15(22)12-7-5-4-6-8-12;;/h4-8,14H,9-11,18H2,1-3H3;2*1H/t14-;;/m1../s1
InChIKeyYADTZTGOHHZGCB-FMOMHUKBSA-N
MW386.33 g/mol
LogP2.50
Rot. Bonds2

About (2S)-2-amino-3,3-dimethyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;dihydrochloride

(2S)-2-amino-3,3-dimethyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;dihydrochloride (PubChem CID 119898820) has the molecular formula C17H25Cl2N5O and a molecular weight of 386.33 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;dihydrochloride
PubChem CID119898820
Molecular FormulaC17H25Cl2N5O
Molecular Weight386.33 g/mol
Exact Mass385.14
IUPAC Name(2S)-2-amino-3,3-dimethyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;dihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CCn2c(nnc2-c2ccccc2)C1.Cl.Cl
InChIInChI=1S/C17H23N5O.2ClH/c1-17(2,3)14(18)16(23)21-9-10-22-13(11-21)19-20-15(22)12-7-5-4-6-8-12;;/h4-8,14H,9-11,18H2,1-3H3;2*1H/t14-;;/m1../s1
InChIKeyYADTZTGOHHZGCB-FMOMHUKBSA-N
XLogP2.50
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2-methyl-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride
CID 119898810
2-methyl-3-(methylamino)-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride
CID 119898826
3-amino-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one
CID 119898835
3-amino-3-phenyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one;dihydrochloride
CID 119954179
2-(methylamino)-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 120704817
benzyl 3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 58417718
(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-pyridin-2-ylmethanone
CID 134793170
3-phenyl-N-[(1S)-1-pyridin-4-ylethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 96520038
(2S)-2-amino-3,3-dimethyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)butan-1-one;dihydrochloride
CID 119876941
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone;dihydrochloride
CID 120647684
(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-thiophen-3-ylmethanone
CID 53193528
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one
CID 55049812

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;dihydrochloride (CID 119898820) is (2S)-2-amino-3,3-dimethyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;dihydrochloride is CC(C)(C)[C@H](N)C(=O)N1CCn2c(nnc2-c2ccccc2)C1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;dihydrochloride?
The InChIKey is YADTZTGOHHZGCB-FMOMHUKBSA-N. The full InChI is InChI=1S/C17H23N5O.2ClH/c1-17(2,3)14(18)16(23)21-9-10-22-13(11-21)19-20-15(22)12-7-5-4-6-8-12;;/h4-8,14H,9-11,18H2,1-3H3;2*1H/t14-;;/m1../s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;dihydrochloride?
(2S)-2-amino-3,3-dimethyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;dihydrochloride has a molecular weight of 386.33 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;dihydrochloride is sourced from PubChem (CID 119898820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).