[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone

C19H19N5OS — CID 120656744

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone
SMILESO=C(c1nc(-c2cccs2)n(-c2ccccc2)n1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C19H19N5OS/c25-19(23-11-13-9-20-10-14(13)12-23)17-21-18(16-7-4-8-26-16)24(22-17)15-5-2-1-3-6-15/h1-8,13-14,20H,9-12H2/t13-,14+
InChIKeyMZHSVGWJUPHCRS-OKILXGFUSA-N
MW365.46 g/mol
LogP2.29
Rot. Bonds3

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone (PubChem CID 120656744) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone
PubChem CID120656744
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone
SMILESO=C(c1nc(-c2cccs2)n(-c2ccccc2)n1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C19H19N5OS/c25-19(23-11-13-9-20-10-14(13)12-23)17-21-18(16-7-4-8-26-16)24(22-17)15-5-2-1-3-6-15/h1-8,13-14,20H,9-12H2/t13-,14+
InChIKeyMZHSVGWJUPHCRS-OKILXGFUSA-N
XLogP2.29
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone (CID 120656744) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone is O=C(c1nc(-c2cccs2)n(-c2ccccc2)n1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone?
The InChIKey is MZHSVGWJUPHCRS-OKILXGFUSA-N. The full InChI is InChI=1S/C19H19N5OS/c25-19(23-11-13-9-20-10-14(13)12-23)17-21-18(16-7-4-8-26-16)24(22-17)15-5-2-1-3-6-15/h1-8,13-14,20H,9-12H2/t13-,14+.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone has a molecular weight of 365.46 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 120656744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).