(3aS,6aS)-5-[3-[[5-[(E)-but-2-en-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

C23H30F3N5S — CID 163703140

IUPAC(3aS,6aS)-5-[3-[[5-[(E)-but-2-en-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESC/C=C(\C)c1nnc(SCCCN2C[C@@H]3CCN(c4ccccc4C(F)(F)F)[C@@H]3C2)n1C
InChIInChI=1S/C23H30F3N5S/c1-4-16(2)21-27-28-22(29(21)3)32-13-7-11-30-14-17-10-12-31(20(17)15-30)19-9-6-5-8-18(19)23(24,25)26/h4-6,8-9,17,20H,7,10-15H2,1-3H3/b16-4+/t17-,20+/m0/s1
InChIKeyKCTPVRAVFRZBCF-DCEHJPQFSA-N
MW465.59 g/mol
LogP4.95
Rot. Bonds7

About (3aS,6aS)-5-[3-[[5-[(E)-but-2-en-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

(3aS,6aS)-5-[3-[[5-[(E)-but-2-en-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 163703140) has the molecular formula C23H30F3N5S and a molecular weight of 465.59 g/mol. Its IUPAC name is (3aS,6aS)-5-[3-[[5-[(E)-but-2-en-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-5-[3-[[5-[(E)-but-2-en-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID163703140
Molecular FormulaC23H30F3N5S
Molecular Weight465.59 g/mol
Exact Mass465.22
IUPAC Name(3aS,6aS)-5-[3-[[5-[(E)-but-2-en-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESC/C=C(\C)c1nnc(SCCCN2C[C@@H]3CCN(c4ccccc4C(F)(F)F)[C@@H]3C2)n1C
InChIInChI=1S/C23H30F3N5S/c1-4-16(2)21-27-28-22(29(21)3)32-13-7-11-30-14-17-10-12-31(20(17)15-30)19-9-6-5-8-18(19)23(24,25)26/h4-6,8-9,17,20H,7,10-15H2,1-3H3/b16-4+/t17-,20+/m0/s1
InChIKeyKCTPVRAVFRZBCF-DCEHJPQFSA-N
XLogP4.95
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[3-[[5-[(E)-but-2-en-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-5-[3-[[5-[(E)-but-2-en-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 163703140) is (3aS,6aS)-5-[3-[[5-[(E)-but-2-en-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-5-[3-[[5-[(E)-but-2-en-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-5-[3-[[5-[(E)-but-2-en-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is C/C=C(\C)c1nnc(SCCCN2C[C@@H]3CCN(c4ccccc4C(F)(F)F)[C@@H]3C2)n1C.
What is the InChIKey of (3aS,6aS)-5-[3-[[5-[(E)-but-2-en-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is KCTPVRAVFRZBCF-DCEHJPQFSA-N. The full InChI is InChI=1S/C23H30F3N5S/c1-4-16(2)21-27-28-22(29(21)3)32-13-7-11-30-14-17-10-12-31(20(17)15-30)19-9-6-5-8-18(19)23(24,25)26/h4-6,8-9,17,20H,7,10-15H2,1-3H3/b16-4+/t17-,20+/m0/s1.
What are the key properties of (3aS,6aS)-5-[3-[[5-[(E)-but-2-en-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
(3aS,6aS)-5-[3-[[5-[(E)-but-2-en-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 465.59 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[3-[[5-[(E)-but-2-en-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 163703140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).