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

C24H28F2N6S — CID 161336105

IUPAC1-(2,6-difluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESC=c1ccc(=C2NN=C(SCCCN3CC4CCN(c5c(F)cccc5F)C4C3)N2C)cn1
InChIInChI=1S/C24H28F2N6S/c1-16-7-8-17(13-27-16)23-28-29-24(30(23)2)33-12-4-10-31-14-18-9-11-32(21(18)15-31)22-19(25)5-3-6-20(22)26/h3,5-8,13,18,21,28H,1,4,9-12,14-15H2,2H3
InChIKeyAMCPKBFLECWSMI-UHFFFAOYSA-N
MW470.59 g/mol
LogP1.98
Rot. Bonds5

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

1-(2,6-difluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 161336105) has the molecular formula C24H28F2N6S and a molecular weight of 470.59 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID161336105
Molecular FormulaC24H28F2N6S
Molecular Weight470.59 g/mol
Exact Mass470.21
IUPAC Name1-(2,6-difluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESC=c1ccc(=C2NN=C(SCCCN3CC4CCN(c5c(F)cccc5F)C4C3)N2C)cn1
InChIInChI=1S/C24H28F2N6S/c1-16-7-8-17(13-27-16)23-28-29-24(30(23)2)33-12-4-10-31-14-18-9-11-32(21(18)15-31)22-19(25)5-3-6-20(22)26/h3,5-8,13,18,21,28H,1,4,9-12,14-15H2,2H3
InChIKeyAMCPKBFLECWSMI-UHFFFAOYSA-N
XLogP1.98
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 51.98
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 1-(2,6-difluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of 1-(2,6-difluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 161336105) is 1-(2,6-difluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for 1-(2,6-difluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for 1-(2,6-difluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is C=c1ccc(=C2NN=C(SCCCN3CC4CCN(c5c(F)cccc5F)C4C3)N2C)cn1.
What is the InChIKey of 1-(2,6-difluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is AMCPKBFLECWSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6S/c1-16-7-8-17(13-27-16)23-28-29-24(30(23)2)33-12-4-10-31-14-18-9-11-32(21(18)15-31)22-19(25)5-3-6-20(22)26/h3,5-8,13,18,21,28H,1,4,9-12,14-15H2,2H3.
What are the key properties of 1-(2,6-difluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
1-(2,6-difluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 470.59 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 161336105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).