(2S)-1-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(4-chlorophenoxy)propan-2-ol

C21H23ClN4O2 — CID 129353543

IUPAC(2S)-1-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(4-chlorophenoxy)propan-2-ol
SMILESO[C@H](COc1ccc(Cl)cc1)CN1CCn2c(Cc3ccccc3)nnc2C1
InChIInChI=1S/C21H23ClN4O2/c22-17-6-8-19(9-7-17)28-15-18(27)13-25-10-11-26-20(23-24-21(26)14-25)12-16-4-2-1-3-5-16/h1-9,18,27H,10-15H2/t18-/m0/s1
InChIKeyJRYABHFVYQQXME-SFHVURJKSA-N
MW398.89 g/mol
LogP2.78
Rot. Bonds7

About (2S)-1-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(4-chlorophenoxy)propan-2-ol

(2S)-1-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(4-chlorophenoxy)propan-2-ol (PubChem CID 129353543) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is (2S)-1-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(4-chlorophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(4-chlorophenoxy)propan-2-ol
PubChem CID129353543
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name(2S)-1-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(4-chlorophenoxy)propan-2-ol
SMILESO[C@H](COc1ccc(Cl)cc1)CN1CCn2c(Cc3ccccc3)nnc2C1
InChIInChI=1S/C21H23ClN4O2/c22-17-6-8-19(9-7-17)28-15-18(27)13-25-10-11-26-20(23-24-21(26)14-25)12-16-4-2-1-3-5-16/h1-9,18,27H,10-15H2/t18-/m0/s1
InChIKeyJRYABHFVYQQXME-SFHVURJKSA-N
XLogP2.78
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(4-chlorophenoxy)propan-2-ol with MolForge

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847
[4-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-(4-chlorophenyl)methanone
CID 28822766
1-(4-chlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol chloride
CID 53352471
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 991009
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 1109343
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133200
(2R)-1-(4-chlorophenoxy)-3-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 66550775
1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 18593233
1-(4-benzylpiperazin-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;dihydrochloride
CID 2867463
1-(4-chlorophenoxy)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3859453
[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 3954727

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(4-chlorophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(4-chlorophenoxy)propan-2-ol (CID 129353543) is (2S)-1-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(4-chlorophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(4-chlorophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(4-chlorophenoxy)propan-2-ol is O[C@H](COc1ccc(Cl)cc1)CN1CCn2c(Cc3ccccc3)nnc2C1.
What is the InChIKey of (2S)-1-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(4-chlorophenoxy)propan-2-ol?
The InChIKey is JRYABHFVYQQXME-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c22-17-6-8-19(9-7-17)28-15-18(27)13-25-10-11-26-20(23-24-21(26)14-25)12-16-4-2-1-3-5-16/h1-9,18,27H,10-15H2/t18-/m0/s1.
What are the key properties of (2S)-1-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(4-chlorophenoxy)propan-2-ol?
(2S)-1-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(4-chlorophenoxy)propan-2-ol has a molecular weight of 398.89 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(4-chlorophenoxy)propan-2-ol is sourced from PubChem (CID 129353543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).