benzyl 3-[(1S)-1-amino-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;hydrochloride

C22H26ClN5O3 — CID 159637984

IUPACbenzyl 3-[(1S)-1-amino-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;hydrochloride
SMILESCl.N[C@H](COCc1ccccc1)c1nnc2n1CCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C22H25N5O3.ClH/c23-19(16-29-14-17-7-3-1-4-8-17)21-25-24-20-13-26(11-12-27(20)21)22(28)30-15-18-9-5-2-6-10-18;/h1-10,19H,11-16,23H2;1H/t19-;/m1./s1
InChIKeyXZLWJULHFOMUEA-FSRHSHDFSA-N
MW443.94 g/mol
LogP3.07
Rot. Bonds7

About benzyl 3-[(1S)-1-amino-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;hydrochloride

benzyl 3-[(1S)-1-amino-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;hydrochloride (PubChem CID 159637984) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is benzyl 3-[(1S)-1-amino-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl 3-[(1S)-1-amino-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;hydrochloride
PubChem CID159637984
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC Namebenzyl 3-[(1S)-1-amino-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;hydrochloride
SMILESCl.N[C@H](COCc1ccccc1)c1nnc2n1CCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C22H25N5O3.ClH/c23-19(16-29-14-17-7-3-1-4-8-17)21-25-24-20-13-26(11-12-27(20)21)22(28)30-15-18-9-5-2-6-10-18;/h1-10,19H,11-16,23H2;1H/t19-;/m1./s1
InChIKeyXZLWJULHFOMUEA-FSRHSHDFSA-N
XLogP3.07
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 3-(1-amino-2-phenylmethoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;hydrochloride
CID 159637985
benzyl 3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 58417718
(3,4-dimethylphenyl)methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 58783668
3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid
CID 89441556
(2-methoxyphenyl) 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 58783573
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
7-phenylmethoxycarbonyl-2-propan-2-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylic acid
CID 125455073
benzyl aziridine-1-carboxylate;silane
CID 158496499
7-phenylmethoxycarbonyl-2-propyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylic acid
CID 125451270
benzyl 2-[(2R)-butan-2-yl]-3-(chloromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 125452882
benzyl 2-iodo-3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;3-methyl-7-phenylmethoxycarbonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid
CID 157239694
benzyl 3-(fluorosulfonylmethyl)-2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 165459239

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(1S)-1-amino-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;hydrochloride?
The IUPAC name of benzyl 3-[(1S)-1-amino-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;hydrochloride (CID 159637984) is benzyl 3-[(1S)-1-amino-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;hydrochloride.
What is the SMILES notation for benzyl 3-[(1S)-1-amino-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;hydrochloride?
The canonical SMILES for benzyl 3-[(1S)-1-amino-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;hydrochloride is Cl.N[C@H](COCc1ccccc1)c1nnc2n1CCN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl 3-[(1S)-1-amino-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;hydrochloride?
The InChIKey is XZLWJULHFOMUEA-FSRHSHDFSA-N. The full InChI is InChI=1S/C22H25N5O3.ClH/c23-19(16-29-14-17-7-3-1-4-8-17)21-25-24-20-13-26(11-12-27(20)21)22(28)30-15-18-9-5-2-6-10-18;/h1-10,19H,11-16,23H2;1H/t19-;/m1./s1.
What are the key properties of benzyl 3-[(1S)-1-amino-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;hydrochloride?
benzyl 3-[(1S)-1-amino-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;hydrochloride has a molecular weight of 443.94 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(1S)-1-amino-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;hydrochloride is sourced from PubChem (CID 159637984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).