5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

C23H33N5OS — CID 126533969

IUPAC5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCn1c(SCCCN2CC3CCN(c4ccccc4)C3C2)nnc1C1CCOCC1
InChIInChI=1S/C23H33N5OS/c1-26-22(18-9-13-29-14-10-18)24-25-23(26)30-15-5-11-27-16-19-8-12-28(21(19)17-27)20-6-3-2-4-7-20/h2-4,6-7,18-19,21H,5,8-17H2,1H3
InChIKeyBGRFOPBDZYUOMJ-UHFFFAOYSA-N
MW427.62 g/mol
LogP3.40
Rot. Bonds7

About 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 126533969) has the molecular formula C23H33N5OS and a molecular weight of 427.62 g/mol. Its IUPAC name is 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID126533969
Molecular FormulaC23H33N5OS
Molecular Weight427.62 g/mol
Exact Mass427.24
IUPAC Name5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCn1c(SCCCN2CC3CCN(c4ccccc4)C3C2)nnc1C1CCOCC1
InChIInChI=1S/C23H33N5OS/c1-26-22(18-9-13-29-14-10-18)24-25-23(26)30-15-5-11-27-16-19-8-12-28(21(19)17-27)20-6-3-2-4-7-20/h2-4,6-7,18-19,21H,5,8-17H2,1H3
InChIKeyBGRFOPBDZYUOMJ-UHFFFAOYSA-N
XLogP3.40
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.62
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole with MolForge

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Related Compounds

1-(4-Fluorophenyl)-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 126533669
CID 126533810
CID 126533810
5-[3-[(5-Cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 126534022
CID 126534182
CID 126534182
4-[5-[3-[1-(4-Fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one
CID 126534441
1-Methyl-4-[4-methyl-5-[3-[1-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one
CID 126534859
US10273244, Example 64
CID 126533814
US10273244, Example 59
CID 126534020
US10273244, Example 44
CID 126534174
US10273244, Example 65
CID 126534473
US10273244, Example 60
CID 126565818
US10273244, Example 219
CID 126533468

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 126533969) is 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is Cn1c(SCCCN2CC3CCN(c4ccccc4)C3C2)nnc1C1CCOCC1.
What is the InChIKey of 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is BGRFOPBDZYUOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5OS/c1-26-22(18-9-13-29-14-10-18)24-25-23(26)30-15-5-11-27-16-19-8-12-28(21(19)17-27)20-6-3-2-4-7-20/h2-4,6-7,18-19,21H,5,8-17H2,1H3.
What are the key properties of 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 427.62 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 126533969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).