3-(benzenesulfonyl)-1-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one

C19H26N4O3S — CID 164696920

IUPAC3-(benzenesulfonyl)-1-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
SMILESCc1nnc2n1[C@@H](CC(C)C)CN(C(=O)CCS(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C19H26N4O3S/c1-14(2)11-16-12-22(13-18-21-20-15(3)23(16)18)19(24)9-10-27(25,26)17-7-5-4-6-8-17/h4-8,14,16H,9-13H2,1-3H3/t16-/m0/s1
InChIKeyQIPVVQJKPWEOAQ-INIZCTEOSA-N
MW390.51 g/mol
LogP2.38
Rot. Bonds6

About 3-(benzenesulfonyl)-1-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one

3-(benzenesulfonyl)-1-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one (PubChem CID 164696920) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
PubChem CID164696920
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name3-(benzenesulfonyl)-1-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
SMILESCc1nnc2n1[C@@H](CC(C)C)CN(C(=O)CCS(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C19H26N4O3S/c1-14(2)11-16-12-22(13-18-21-20-15(3)23(16)18)19(24)9-10-27(25,26)17-7-5-4-6-8-17/h4-8,14,16H,9-13H2,1-3H3/t16-/m0/s1
InChIKeyQIPVVQJKPWEOAQ-INIZCTEOSA-N
XLogP2.38
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(benzenesulfonyl)-1-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one with MolForge

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Related Compounds

1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4,4,4-trifluorobutan-1-one
CID 164692015
1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one;formic acid
CID 171316666
3-[2-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 165427027
(5-chloro-3-pyridinyl)-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 164690211
(1-methylimidazol-2-yl)-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 164693743
1-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 165419810
3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 17310076
formic acid;[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(oxan-4-yl)methanone
CID 166598292
1-(4-acetylpiperazin-1-yl)-3-(benzenesulfonyl)propan-1-one
CID 110294965
2-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]acetic acid
CID 64604611
3-(benzenesulfonyl)-1-(3,5-dimethyl-4-phenylpiperazin-1-yl)propan-1-one
CID 110616578
3-(benzenesulfonyl)-1-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)propan-1-one
CID 20866205

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one (CID 164696920) is 3-(benzenesulfonyl)-1-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one is Cc1nnc2n1[C@@H](CC(C)C)CN(C(=O)CCS(=O)(=O)c1ccccc1)C2.
What is the InChIKey of 3-(benzenesulfonyl)-1-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
The InChIKey is QIPVVQJKPWEOAQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-14(2)11-16-12-22(13-18-21-20-15(3)23(16)18)19(24)9-10-27(25,26)17-7-5-4-6-8-17/h4-8,14,16H,9-13H2,1-3H3/t16-/m0/s1.
What are the key properties of 3-(benzenesulfonyl)-1-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
3-(benzenesulfonyl)-1-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one has a molecular weight of 390.51 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 164696920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).