2-[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]pyrrol-1-yl]benzonitrile

C23H26N8S — CID 126534462

IUPAC2-[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]pyrrol-1-yl]benzonitrile
SMILESCn1c(SCCCN2CC3CCN(c4ccccc4C#N)C3C2)nnc1-c1cnccn1
InChIInChI=1S/C23H26N8S/c1-29-22(19-14-25-8-9-26-19)27-28-23(29)32-12-4-10-30-15-18-7-11-31(21(18)16-30)20-6-3-2-5-17(20)13-24/h2-3,5-6,8-9,14,18,21H,4,7,10-12,15-16H2,1H3
InChIKeyQYAPJFAWWAJNJA-UHFFFAOYSA-N
MW446.58 g/mol
LogP2.84
Rot. Bonds7

About 2-[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]pyrrol-1-yl]benzonitrile

2-[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]pyrrol-1-yl]benzonitrile (PubChem CID 126534462) has the molecular formula C23H26N8S and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-[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]pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[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]pyrrol-1-yl]benzonitrile
PubChem CID126534462
Molecular FormulaC23H26N8S
Molecular Weight446.58 g/mol
Exact Mass446.20
IUPAC Name2-[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]pyrrol-1-yl]benzonitrile
SMILESCn1c(SCCCN2CC3CCN(c4ccccc4C#N)C3C2)nnc1-c1cnccn1
InChIInChI=1S/C23H26N8S/c1-29-22(19-14-25-8-9-26-19)27-28-23(29)32-12-4-10-30-15-18-7-11-31(21(18)16-30)20-6-3-2-5-17(20)13-24/h2-3,5-6,8-9,14,18,21H,4,7,10-12,15-16H2,1H3
InChIKeyQYAPJFAWWAJNJA-UHFFFAOYSA-N
XLogP2.84
TPSA86.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[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]pyrrol-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]pyrrol-1-yl]benzonitrile?
The IUPAC name of 2-[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]pyrrol-1-yl]benzonitrile (CID 126534462) is 2-[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]pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 2-[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]pyrrol-1-yl]benzonitrile?
The canonical SMILES for 2-[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]pyrrol-1-yl]benzonitrile is Cn1c(SCCCN2CC3CCN(c4ccccc4C#N)C3C2)nnc1-c1cnccn1.
What is the InChIKey of 2-[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]pyrrol-1-yl]benzonitrile?
The InChIKey is QYAPJFAWWAJNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8S/c1-29-22(19-14-25-8-9-26-19)27-28-23(29)32-12-4-10-30-15-18-7-11-31(21(18)16-30)20-6-3-2-5-17(20)13-24/h2-3,5-6,8-9,14,18,21H,4,7,10-12,15-16H2,1H3.
What are the key properties of 2-[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]pyrrol-1-yl]benzonitrile?
2-[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]pyrrol-1-yl]benzonitrile has a molecular weight of 446.58 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 126534462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).