(4aR,5S,7aS)-5-acetyl-3-methylsulfanyl-7-phenyl-2,4a,5,7a-tetrahydro-1H-pyrrolo[3,2-e][1,2,4]triazin-6-one

C14H16N4O2S — CID 98426080

IUPAC(4aR,5S,7aS)-5-acetyl-3-methylsulfanyl-7-phenyl-2,4a,5,7a-tetrahydro-1H-pyrrolo[3,2-e][1,2,4]triazin-6-one
SMILESCSC1=N[C@@H]2[C@@H](C(C)=O)C(=O)N(c3ccccc3)[C@H]2NN1
InChIInChI=1S/C14H16N4O2S/c1-8(19)10-11-12(16-17-14(15-11)21-2)18(13(10)20)9-6-4-3-5-7-9/h3-7,10-12,16H,1-2H3,(H,15,17)/t10-,11-,12-/m1/s1
InChIKeyDQZQSFIODUGNKW-IJLUTSLNSA-N
MW304.38 g/mol
LogP0.76
Rot. Bonds2

About (4aR,5S,7aS)-5-acetyl-3-methylsulfanyl-7-phenyl-2,4a,5,7a-tetrahydro-1H-pyrrolo[3,2-e][1,2,4]triazin-6-one

(4aR,5S,7aS)-5-acetyl-3-methylsulfanyl-7-phenyl-2,4a,5,7a-tetrahydro-1H-pyrrolo[3,2-e][1,2,4]triazin-6-one (PubChem CID 98426080) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is (4aR,5S,7aS)-5-acetyl-3-methylsulfanyl-7-phenyl-2,4a,5,7a-tetrahydro-1H-pyrrolo[3,2-e][1,2,4]triazin-6-one.

Molecular Properties

Compound Name(4aR,5S,7aS)-5-acetyl-3-methylsulfanyl-7-phenyl-2,4a,5,7a-tetrahydro-1H-pyrrolo[3,2-e][1,2,4]triazin-6-one
PubChem CID98426080
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name(4aR,5S,7aS)-5-acetyl-3-methylsulfanyl-7-phenyl-2,4a,5,7a-tetrahydro-1H-pyrrolo[3,2-e][1,2,4]triazin-6-one
SMILESCSC1=N[C@@H]2[C@@H](C(C)=O)C(=O)N(c3ccccc3)[C@H]2NN1
InChIInChI=1S/C14H16N4O2S/c1-8(19)10-11-12(16-17-14(15-11)21-2)18(13(10)20)9-6-4-3-5-7-9/h3-7,10-12,16H,1-2H3,(H,15,17)/t10-,11-,12-/m1/s1
InChIKeyDQZQSFIODUGNKW-IJLUTSLNSA-N
XLogP0.76
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4aR,5S,7aS)-5-acetyl-3-methylsulfanyl-7-phenyl-2,4a,5,7a-tetrahydro-1H-pyrrolo[3,2-e][1,2,4]triazin-6-one with MolForge

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Related Compounds

(4aS,5R,7aR)-5-acetyl-3-methylsulfanyl-7-phenyl-2,4a,5,7a-tetrahydro-1H-pyrrolo[3,2-e][1,2,4]triazin-6-one
CID 40607511
3-acetyl-1,4-diphenylazetidin-2-one
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(3R,3aS,9aR)-3-acetyl-4-ethyl-1-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one
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4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate
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5-methylsulfanyl-1-oxo-2-phenyl-4H-1,2,4,6-thiatriazin-3-one
CID 13362891
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CID 69191965
[(4S)-3-acetamido-5-oxo-1-phenyl-4H-pyrazol-4-yl] thiocyanate
CID 27059032
N-[(4R)-2-methyl-5-oxo-3-phenyl-4H-imidazol-4-yl]acetamide
CID 1105626
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CID 19080100
3-methyl-N-(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)but-2-enamide
CID 71998925
3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one
CID 4919717
(3R,3aR,9aR)-3-acetyl-1-(4-methylphenyl)-4-prop-2-enyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one
CID 7306464

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,7aS)-5-acetyl-3-methylsulfanyl-7-phenyl-2,4a,5,7a-tetrahydro-1H-pyrrolo[3,2-e][1,2,4]triazin-6-one?
The IUPAC name of (4aR,5S,7aS)-5-acetyl-3-methylsulfanyl-7-phenyl-2,4a,5,7a-tetrahydro-1H-pyrrolo[3,2-e][1,2,4]triazin-6-one (CID 98426080) is (4aR,5S,7aS)-5-acetyl-3-methylsulfanyl-7-phenyl-2,4a,5,7a-tetrahydro-1H-pyrrolo[3,2-e][1,2,4]triazin-6-one.
What is the SMILES notation for (4aR,5S,7aS)-5-acetyl-3-methylsulfanyl-7-phenyl-2,4a,5,7a-tetrahydro-1H-pyrrolo[3,2-e][1,2,4]triazin-6-one?
The canonical SMILES for (4aR,5S,7aS)-5-acetyl-3-methylsulfanyl-7-phenyl-2,4a,5,7a-tetrahydro-1H-pyrrolo[3,2-e][1,2,4]triazin-6-one is CSC1=N[C@@H]2[C@@H](C(C)=O)C(=O)N(c3ccccc3)[C@H]2NN1.
What is the InChIKey of (4aR,5S,7aS)-5-acetyl-3-methylsulfanyl-7-phenyl-2,4a,5,7a-tetrahydro-1H-pyrrolo[3,2-e][1,2,4]triazin-6-one?
The InChIKey is DQZQSFIODUGNKW-IJLUTSLNSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-8(19)10-11-12(16-17-14(15-11)21-2)18(13(10)20)9-6-4-3-5-7-9/h3-7,10-12,16H,1-2H3,(H,15,17)/t10-,11-,12-/m1/s1.
What are the key properties of (4aR,5S,7aS)-5-acetyl-3-methylsulfanyl-7-phenyl-2,4a,5,7a-tetrahydro-1H-pyrrolo[3,2-e][1,2,4]triazin-6-one?
(4aR,5S,7aS)-5-acetyl-3-methylsulfanyl-7-phenyl-2,4a,5,7a-tetrahydro-1H-pyrrolo[3,2-e][1,2,4]triazin-6-one has a molecular weight of 304.38 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,7aS)-5-acetyl-3-methylsulfanyl-7-phenyl-2,4a,5,7a-tetrahydro-1H-pyrrolo[3,2-e][1,2,4]triazin-6-one is sourced from PubChem (CID 98426080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).