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

C24H29F3N6S — CID 154985787

IUPAC(3aS,6aS)-5-[3-[(4-methyl-3-pyridin-3-yl-1,5-dihydro-1,2,4-triazol-5-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCN1C(c2cccnc2)=NNC1SCCCN1C[C@@H]2CCN(c3ccccc3C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C24H29F3N6S/c1-31-22(17-6-4-10-28-14-17)29-30-23(31)34-13-5-11-32-15-18-9-12-33(21(18)16-32)20-8-3-2-7-19(20)24(25,26)27/h2-4,6-8,10,14,18,21,23,30H,5,9,11-13,15-16H2,1H3/t18-,21+,23?/m0/s1
InChIKeyGEVRYDPLRNLBNA-ZBUVYOTDSA-N
MW490.60 g/mol
LogP3.91
Rot. Bonds7

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

(3aS,6aS)-5-[3-[(4-methyl-3-pyridin-3-yl-1,5-dihydro-1,2,4-triazol-5-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 154985787) has the molecular formula C24H29F3N6S and a molecular weight of 490.60 g/mol. Its IUPAC name is (3aS,6aS)-5-[3-[(4-methyl-3-pyridin-3-yl-1,5-dihydro-1,2,4-triazol-5-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-3-pyridin-3-yl-1,5-dihydro-1,2,4-triazol-5-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID154985787
Molecular FormulaC24H29F3N6S
Molecular Weight490.60 g/mol
Exact Mass490.21
IUPAC Name(3aS,6aS)-5-[3-[(4-methyl-3-pyridin-3-yl-1,5-dihydro-1,2,4-triazol-5-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCN1C(c2cccnc2)=NNC1SCCCN1C[C@@H]2CCN(c3ccccc3C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C24H29F3N6S/c1-31-22(17-6-4-10-28-14-17)29-30-23(31)34-13-5-11-32-15-18-9-12-33(21(18)16-32)20-8-3-2-7-19(20)24(25,26)27/h2-4,6-8,10,14,18,21,23,30H,5,9,11-13,15-16H2,1H3/t18-,21+,23?/m0/s1
InChIKeyGEVRYDPLRNLBNA-ZBUVYOTDSA-N
XLogP3.91
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[3-[(4-methyl-3-pyridin-3-yl-1,5-dihydro-1,2,4-triazol-5-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-3-pyridin-3-yl-1,5-dihydro-1,2,4-triazol-5-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 154985787) is (3aS,6aS)-5-[3-[(4-methyl-3-pyridin-3-yl-1,5-dihydro-1,2,4-triazol-5-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-3-pyridin-3-yl-1,5-dihydro-1,2,4-triazol-5-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-3-pyridin-3-yl-1,5-dihydro-1,2,4-triazol-5-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is CN1C(c2cccnc2)=NNC1SCCCN1C[C@@H]2CCN(c3ccccc3C(F)(F)F)[C@@H]2C1.
What is the InChIKey of (3aS,6aS)-5-[3-[(4-methyl-3-pyridin-3-yl-1,5-dihydro-1,2,4-triazol-5-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is GEVRYDPLRNLBNA-ZBUVYOTDSA-N. The full InChI is InChI=1S/C24H29F3N6S/c1-31-22(17-6-4-10-28-14-17)29-30-23(31)34-13-5-11-32-15-18-9-12-33(21(18)16-32)20-8-3-2-7-19(20)24(25,26)27/h2-4,6-8,10,14,18,21,23,30H,5,9,11-13,15-16H2,1H3/t18-,21+,23?/m0/s1.
What are the key properties of (3aS,6aS)-5-[3-[(4-methyl-3-pyridin-3-yl-1,5-dihydro-1,2,4-triazol-5-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
(3aS,6aS)-5-[3-[(4-methyl-3-pyridin-3-yl-1,5-dihydro-1,2,4-triazol-5-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 490.60 g/mol, XLogP of 3.91, 7 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-3-pyridin-3-yl-1,5-dihydro-1,2,4-triazol-5-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 154985787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).