4-[[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]sulfonyl]morpholine

C18H25N5O3S — CID 164689158

IUPAC4-[[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]sulfonyl]morpholine
SMILESC[C@H]1CN(S(=O)(=O)N2CCOCC2)Cc2nnc(CCc3ccccc3)n21
InChIInChI=1S/C18H25N5O3S/c1-15-13-22(27(24,25)21-9-11-26-12-10-21)14-18-20-19-17(23(15)18)8-7-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3/t15-/m0/s1
InChIKeyANVZYKRZVKLDPZ-HNNXBMFYSA-N
MW391.50 g/mol
LogP1.02
Rot. Bonds5

About 4-[[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]sulfonyl]morpholine

4-[[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]sulfonyl]morpholine (PubChem CID 164689158) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 4-[[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]sulfonyl]morpholine.

Molecular Properties

Compound Name4-[[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]sulfonyl]morpholine
PubChem CID164689158
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name4-[[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]sulfonyl]morpholine
SMILESC[C@H]1CN(S(=O)(=O)N2CCOCC2)Cc2nnc(CCc3ccccc3)n21
InChIInChI=1S/C18H25N5O3S/c1-15-13-22(27(24,25)21-9-11-26-12-10-21)14-18-20-19-17(23(15)18)8-7-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3/t15-/m0/s1
InChIKeyANVZYKRZVKLDPZ-HNNXBMFYSA-N
XLogP1.02
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]sulfonyl]morpholine?
The IUPAC name of 4-[[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]sulfonyl]morpholine (CID 164689158) is 4-[[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]sulfonyl]morpholine.
What is the SMILES notation for 4-[[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]sulfonyl]morpholine?
The canonical SMILES for 4-[[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]sulfonyl]morpholine is C[C@H]1CN(S(=O)(=O)N2CCOCC2)Cc2nnc(CCc3ccccc3)n21.
What is the InChIKey of 4-[[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]sulfonyl]morpholine?
The InChIKey is ANVZYKRZVKLDPZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-15-13-22(27(24,25)21-9-11-26-12-10-21)14-18-20-19-17(23(15)18)8-7-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3/t15-/m0/s1.
What are the key properties of 4-[[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]sulfonyl]morpholine?
4-[[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]sulfonyl]morpholine has a molecular weight of 391.50 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]sulfonyl]morpholine is sourced from PubChem (CID 164689158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).