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

C25H29F3N6S — CID 161336106

IUPAC5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[3-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESC=c1ccc(=C2NN=C(SCCCN3CC4CCN(c5cccc(C(F)(F)F)c5)C4C3)N2C)cn1
InChIInChI=1S/C25H29F3N6S/c1-17-7-8-18(14-29-17)23-30-31-24(32(23)2)35-12-4-10-33-15-19-9-11-34(22(19)16-33)21-6-3-5-20(13-21)25(26,27)28/h3,5-8,13-14,19,22,30H,1,4,9-12,15-16H2,2H3
InChIKeyVNHOUOHVCWFFQJ-UHFFFAOYSA-N
MW502.61 g/mol
LogP2.72
Rot. Bonds5

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

5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[3-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 161336106) has the molecular formula C25H29F3N6S and a molecular weight of 502.61 g/mol. Its IUPAC name is 5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[3-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[3-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID161336106
Molecular FormulaC25H29F3N6S
Molecular Weight502.61 g/mol
Exact Mass502.21
IUPAC Name5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[3-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESC=c1ccc(=C2NN=C(SCCCN3CC4CCN(c5cccc(C(F)(F)F)c5)C4C3)N2C)cn1
InChIInChI=1S/C25H29F3N6S/c1-17-7-8-18(14-29-17)23-30-31-24(32(23)2)35-12-4-10-33-15-19-9-11-34(22(19)16-33)21-6-3-5-20(13-21)25(26,27)28/h3,5-8,13-14,19,22,30H,1,4,9-12,15-16H2,2H3
InChIKeyVNHOUOHVCWFFQJ-UHFFFAOYSA-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 5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[3-(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 5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[3-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of 5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[3-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 161336106) is 5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[3-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for 5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[3-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for 5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[3-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is C=c1ccc(=C2NN=C(SCCCN3CC4CCN(c5cccc(C(F)(F)F)c5)C4C3)N2C)cn1.
What is the InChIKey of 5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[3-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is VNHOUOHVCWFFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6S/c1-17-7-8-18(14-29-17)23-30-31-24(32(23)2)35-12-4-10-33-15-19-9-11-34(22(19)16-33)21-6-3-5-20(13-21)25(26,27)28/h3,5-8,13-14,19,22,30H,1,4,9-12,15-16H2,2H3.
What are the key properties of 5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[3-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[3-(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 5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[3-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 161336106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).