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

C23H28F3N7S — CID 126533939

IUPAC5-[3-[[4-methyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCn1cc(-c2nnc(SCCCN3CC4CCN(c5ccc(C(F)(F)F)cc5)C4C3)n2C)cn1
InChIInChI=1S/C23H28F3N7S/c1-30-13-17(12-27-30)21-28-29-22(31(21)2)34-11-3-9-32-14-16-8-10-33(20(16)15-32)19-6-4-18(5-7-19)23(24,25)26/h4-7,12-13,16,20H,3,8-11,14-15H2,1-2H3
InChIKeyJCZQORKBTOWEKS-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.93
Rot. Bonds7

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

5-[3-[[4-methyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 126533939) has the molecular formula C23H28F3N7S and a molecular weight of 491.59 g/mol. Its IUPAC name is 5-[3-[[4-methyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name5-[3-[[4-methyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID126533939
Molecular FormulaC23H28F3N7S
Molecular Weight491.59 g/mol
Exact Mass491.21
IUPAC Name5-[3-[[4-methyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCn1cc(-c2nnc(SCCCN3CC4CCN(c5ccc(C(F)(F)F)cc5)C4C3)n2C)cn1
InChIInChI=1S/C23H28F3N7S/c1-30-13-17(12-27-30)21-28-29-22(31(21)2)34-11-3-9-32-14-16-8-10-33(20(16)15-32)19-6-4-18(5-7-19)23(24,25)26/h4-7,12-13,16,20H,3,8-11,14-15H2,1-2H3
InChIKeyJCZQORKBTOWEKS-UHFFFAOYSA-N
XLogP3.93
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

CID 121304705
CID 121304705
CID 126533810
CID 126533810
CID 126534182
CID 126534182
CID 126534740
CID 126534740
5-[3-[(4-Methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 126535470
4-ethyl-3-[(4-fluorobenzyl)sulfanyl]-5-[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4H-1,2,4-triazole
CID 2768229
CID 126532768
CID 126532768
1-(3-Methylphenyl)-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 126533424
1-(4-Fluorophenyl)-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 126533461
CID 126533799
CID 126533799
1-(2,6-Difluorophenyl)-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 126533957
CID 126533981
CID 126533981

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[4-methyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of 5-[3-[[4-methyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 126533939) is 5-[3-[[4-methyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for 5-[3-[[4-methyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for 5-[3-[[4-methyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is Cn1cc(-c2nnc(SCCCN3CC4CCN(c5ccc(C(F)(F)F)cc5)C4C3)n2C)cn1.
What is the InChIKey of 5-[3-[[4-methyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is JCZQORKBTOWEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N7S/c1-30-13-17(12-27-30)21-28-29-22(31(21)2)34-11-3-9-32-14-16-8-10-33(20(16)15-32)19-6-4-18(5-7-19)23(24,25)26/h4-7,12-13,16,20H,3,8-11,14-15H2,1-2H3.
What are the key properties of 5-[3-[[4-methyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
5-[3-[[4-methyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 491.59 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[4-methyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 126533939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).