[(5S)-3-benzyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(1,3-dimethylindol-2-yl)methanone

C24H25N5O — CID 164695961

IUPAC[(5S)-3-benzyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(1,3-dimethylindol-2-yl)methanone
SMILESCc1c(C(=O)N2Cc3nnc(Cc4ccccc4)n3[C@@H](C)C2)n(C)c2ccccc12
InChIInChI=1S/C24H25N5O/c1-16-14-28(24(30)23-17(2)19-11-7-8-12-20(19)27(23)3)15-22-26-25-21(29(16)22)13-18-9-5-4-6-10-18/h4-12,16H,13-15H2,1-3H3/t16-/m0/s1
InChIKeyHWPZDOQJDIDEJS-INIZCTEOSA-N
MW399.50 g/mol
LogP3.89
Rot. Bonds3

About [(5S)-3-benzyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(1,3-dimethylindol-2-yl)methanone

[(5S)-3-benzyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(1,3-dimethylindol-2-yl)methanone (PubChem CID 164695961) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is [(5S)-3-benzyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(1,3-dimethylindol-2-yl)methanone.

Molecular Properties

Compound Name[(5S)-3-benzyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(1,3-dimethylindol-2-yl)methanone
PubChem CID164695961
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name[(5S)-3-benzyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(1,3-dimethylindol-2-yl)methanone
SMILESCc1c(C(=O)N2Cc3nnc(Cc4ccccc4)n3[C@@H](C)C2)n(C)c2ccccc12
InChIInChI=1S/C24H25N5O/c1-16-14-28(24(30)23-17(2)19-11-7-8-12-20(19)27(23)3)15-22-26-25-21(29(16)22)13-18-9-5-4-6-10-18/h4-12,16H,13-15H2,1-3H3/t16-/m0/s1
InChIKeyHWPZDOQJDIDEJS-INIZCTEOSA-N
XLogP3.89
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

[(5S)-3-benzyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 164690609
(6-amino-3-pyridinyl)-[(5S)-3-benzyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 164690731
[(5S)-3-benzyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(1H-pyrazol-5-yl)methanone
CID 164699065
[(5S)-3-benzyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-fluoro-3-pyridinyl)methanone
CID 164697566
[(5S)-3-benzyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(1-methylpyrazolo[4,5-b]pyridin-6-yl)methanone
CID 164691777
1-[(5S)-3-benzyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 164696300
(4-hydroxy-3,5-dimethylphenyl)-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 164697869
2-methyl-5-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4H-1,2,4-triazol-3-one
CID 164691283
1-[(5S)-3-benzyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyrazin-2-ylpropan-1-one
CID 164690611
[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(1H-pyrazol-5-yl)methanone
CID 164695860
(6-amino-2-pyridinyl)-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 165422600
1-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridin-4-ylpropan-1-one
CID 164692866

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-benzyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(1,3-dimethylindol-2-yl)methanone?
The IUPAC name of [(5S)-3-benzyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(1,3-dimethylindol-2-yl)methanone (CID 164695961) is [(5S)-3-benzyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(1,3-dimethylindol-2-yl)methanone.
What is the SMILES notation for [(5S)-3-benzyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(1,3-dimethylindol-2-yl)methanone?
The canonical SMILES for [(5S)-3-benzyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(1,3-dimethylindol-2-yl)methanone is Cc1c(C(=O)N2Cc3nnc(Cc4ccccc4)n3[C@@H](C)C2)n(C)c2ccccc12.
What is the InChIKey of [(5S)-3-benzyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(1,3-dimethylindol-2-yl)methanone?
The InChIKey is HWPZDOQJDIDEJS-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25N5O/c1-16-14-28(24(30)23-17(2)19-11-7-8-12-20(19)27(23)3)15-22-26-25-21(29(16)22)13-18-9-5-4-6-10-18/h4-12,16H,13-15H2,1-3H3/t16-/m0/s1.
What are the key properties of [(5S)-3-benzyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(1,3-dimethylindol-2-yl)methanone?
[(5S)-3-benzyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(1,3-dimethylindol-2-yl)methanone has a molecular weight of 399.50 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-benzyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(1,3-dimethylindol-2-yl)methanone is sourced from PubChem (CID 164695961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).