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

C25H29F3N6S — CID 162205460

IUPAC(3aS,6aS)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESC=c1ccc(=C2NN=C(SCCCN3C[C@@H]4CCN(c5ccccc5C(F)(F)F)[C@@H]4C3)N2C)cn1
InChIInChI=1S/C25H29F3N6S/c1-17-8-9-18(14-29-17)23-30-31-24(32(23)2)35-13-5-11-33-15-19-10-12-34(22(19)16-33)21-7-4-3-6-20(21)25(26,27)28/h3-4,6-9,14,19,22,30H,1,5,10-13,15-16H2,2H3/t19-,22+/m0/s1
InChIKeyLFBQCJXKKJMLQZ-SIKLNZKXSA-N
MW502.61 g/mol
LogP2.72
Rot. Bonds5

About (3aS,6aS)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-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-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-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 162205460) has the molecular formula C25H29F3N6S and a molecular weight of 502.61 g/mol. Its IUPAC name is (3aS,6aS)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-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-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID162205460
Molecular FormulaC25H29F3N6S
Molecular Weight502.61 g/mol
Exact Mass502.21
IUPAC Name(3aS,6aS)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESC=c1ccc(=C2NN=C(SCCCN3C[C@@H]4CCN(c5ccccc5C(F)(F)F)[C@@H]4C3)N2C)cn1
InChIInChI=1S/C25H29F3N6S/c1-17-8-9-18(14-29-17)23-30-31-24(32(23)2)35-13-5-11-33-15-19-10-12-34(22(19)16-33)21-7-4-3-6-20(21)25(26,27)28/h3-4,6-9,14,19,22,30H,1,5,10-13,15-16H2,2H3/t19-,22+/m0/s1
InChIKeyLFBQCJXKKJMLQZ-SIKLNZKXSA-N
XLogP2.72
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,6aS)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-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-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-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-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 162205460) is (3aS,6aS)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-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-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-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-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-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=c1ccc(=C2NN=C(SCCCN3C[C@@H]4CCN(c5ccccc5C(F)(F)F)[C@@H]4C3)N2C)cn1.
What is the InChIKey of (3aS,6aS)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-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 LFBQCJXKKJMLQZ-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H29F3N6S/c1-17-8-9-18(14-29-17)23-30-31-24(32(23)2)35-13-5-11-33-15-19-10-12-34(22(19)16-33)21-7-4-3-6-20(21)25(26,27)28/h3-4,6-9,14,19,22,30H,1,5,10-13,15-16H2,2H3/t19-,22+/m0/s1.
What are the key properties of (3aS,6aS)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-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-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-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 502.61 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-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 162205460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).