(2S,3R)-2-amino-3-hydroxy-1-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;hydrochloride

C13H24ClN5O2 — CID 171316785

IUPAC(2S,3R)-2-amino-3-hydroxy-1-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;hydrochloride
SMILESCC(C)c1nnc2n1[C@@H](C)CN(C(=O)[C@@H](N)[C@@H](C)O)C2.Cl
InChIInChI=1S/C13H23N5O2.ClH/c1-7(2)12-16-15-10-6-17(5-8(3)18(10)12)13(20)11(14)9(4)19;/h7-9,11,19H,5-6,14H2,1-4H3;1H/t8-,9+,11-;/m0./s1
InChIKeyVMHVOPGGCZNIGP-GSTSRXQZSA-N
MW317.82 g/mol
LogP0.43
Rot. Bonds3

About (2S,3R)-2-amino-3-hydroxy-1-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;hydrochloride

(2S,3R)-2-amino-3-hydroxy-1-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;hydrochloride (PubChem CID 171316785) has the molecular formula C13H24ClN5O2 and a molecular weight of 317.82 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxy-1-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-hydroxy-1-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;hydrochloride
PubChem CID171316785
Molecular FormulaC13H24ClN5O2
Molecular Weight317.82 g/mol
Exact Mass317.16
IUPAC Name(2S,3R)-2-amino-3-hydroxy-1-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;hydrochloride
SMILESCC(C)c1nnc2n1[C@@H](C)CN(C(=O)[C@@H](N)[C@@H](C)O)C2.Cl
InChIInChI=1S/C13H23N5O2.ClH/c1-7(2)12-16-15-10-6-17(5-8(3)18(10)12)13(20)11(14)9(4)19;/h7-9,11,19H,5-6,14H2,1-4H3;1H/t8-,9+,11-;/m0./s1
InChIKeyVMHVOPGGCZNIGP-GSTSRXQZSA-N
XLogP0.43
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-2-amino-3-hydroxy-1-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-hydroxy-1-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;hydrochloride?
The IUPAC name of (2S,3R)-2-amino-3-hydroxy-1-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;hydrochloride (CID 171316785) is (2S,3R)-2-amino-3-hydroxy-1-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;hydrochloride.
What is the SMILES notation for (2S,3R)-2-amino-3-hydroxy-1-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;hydrochloride?
The canonical SMILES for (2S,3R)-2-amino-3-hydroxy-1-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;hydrochloride is CC(C)c1nnc2n1[C@@H](C)CN(C(=O)[C@@H](N)[C@@H](C)O)C2.Cl.
What is the InChIKey of (2S,3R)-2-amino-3-hydroxy-1-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;hydrochloride?
The InChIKey is VMHVOPGGCZNIGP-GSTSRXQZSA-N. The full InChI is InChI=1S/C13H23N5O2.ClH/c1-7(2)12-16-15-10-6-17(5-8(3)18(10)12)13(20)11(14)9(4)19;/h7-9,11,19H,5-6,14H2,1-4H3;1H/t8-,9+,11-;/m0./s1.
What are the key properties of (2S,3R)-2-amino-3-hydroxy-1-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;hydrochloride?
(2S,3R)-2-amino-3-hydroxy-1-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;hydrochloride has a molecular weight of 317.82 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-hydroxy-1-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 171316785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).