2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;hydrochloride

C20H27ClN8O2 — CID 171316830

IUPAC2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;hydrochloride
SMILESCOCc1nnc2n1[C@@H](C)CN(C(=O)Cn1nc(-c3ccccc3)nc1[C@H](C)N)C2.Cl
InChIInChI=1S/C20H26N8O2.ClH/c1-13-9-26(10-16-23-24-17(12-30-3)28(13)16)18(29)11-27-20(14(2)21)22-19(25-27)15-7-5-4-6-8-15;/h4-8,13-14H,9-12,21H2,1-3H3;1H/t13-,14-;/m0./s1
InChIKeyJMTPLEMCUAGAGH-IODNYQNNSA-N
MW446.94 g/mol
LogP1.73
Rot. Bonds6

About 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;hydrochloride

2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;hydrochloride (PubChem CID 171316830) has the molecular formula C20H27ClN8O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;hydrochloride
PubChem CID171316830
Molecular FormulaC20H27ClN8O2
Molecular Weight446.94 g/mol
Exact Mass446.19
IUPAC Name2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;hydrochloride
SMILESCOCc1nnc2n1[C@@H](C)CN(C(=O)Cn1nc(-c3ccccc3)nc1[C@H](C)N)C2.Cl
InChIInChI=1S/C20H26N8O2.ClH/c1-13-9-26(10-16-23-24-17(12-30-3)28(13)16)18(29)11-27-20(14(2)21)22-19(25-27)15-7-5-4-6-8-15;/h4-8,13-14H,9-12,21H2,1-3H3;1H/t13-,14-;/m0./s1
InChIKeyJMTPLEMCUAGAGH-IODNYQNNSA-N
XLogP1.73
TPSA116.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;hydrochloride?
The IUPAC name of 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;hydrochloride (CID 171316830) is 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;hydrochloride?
The canonical SMILES for 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;hydrochloride is COCc1nnc2n1[C@@H](C)CN(C(=O)Cn1nc(-c3ccccc3)nc1[C@H](C)N)C2.Cl.
What is the InChIKey of 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;hydrochloride?
The InChIKey is JMTPLEMCUAGAGH-IODNYQNNSA-N. The full InChI is InChI=1S/C20H26N8O2.ClH/c1-13-9-26(10-16-23-24-17(12-30-3)28(13)16)18(29)11-27-20(14(2)21)22-19(25-27)15-7-5-4-6-8-15;/h4-8,13-14H,9-12,21H2,1-3H3;1H/t13-,14-;/m0./s1.
What are the key properties of 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;hydrochloride?
2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;hydrochloride has a molecular weight of 446.94 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;hydrochloride is sourced from PubChem (CID 171316830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).