5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(2-propan-2-yloxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

C25H33N7OS — CID 126533801

IUPAC5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(2-propan-2-yloxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCC(C)Oc1ccccc1N1CCC2CN(CCCSc3nnc(-c4cnccn4)n3C)CC21
InChIInChI=1S/C25H33N7OS/c1-18(2)33-23-8-5-4-7-21(23)32-13-9-19-16-31(17-22(19)32)12-6-14-34-25-29-28-24(30(25)3)20-15-26-10-11-27-20/h4-5,7-8,10-11,15,18-19,22H,6,9,12-14,16-17H2,1-3H3
InChIKeyQNDFBMWALLMDKL-UHFFFAOYSA-N
MW479.65 g/mol
LogP3.75
Rot. Bonds9

About 5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(2-propan-2-yloxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(2-propan-2-yloxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 126533801) has the molecular formula C25H33N7OS and a molecular weight of 479.65 g/mol. Its IUPAC name is 5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(2-propan-2-yloxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(2-propan-2-yloxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID126533801
Molecular FormulaC25H33N7OS
Molecular Weight479.65 g/mol
Exact Mass479.25
IUPAC Name5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(2-propan-2-yloxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCC(C)Oc1ccccc1N1CCC2CN(CCCSc3nnc(-c4cnccn4)n3C)CC21
InChIInChI=1S/C25H33N7OS/c1-18(2)33-23-8-5-4-7-21(23)32-13-9-19-16-31(17-22(19)32)12-6-14-34-25-29-28-24(30(25)3)20-15-26-10-11-27-20/h4-5,7-8,10-11,15,18-19,22H,6,9,12-14,16-17H2,1-3H3
InChIKeyQNDFBMWALLMDKL-UHFFFAOYSA-N
XLogP3.75
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(2-propan-2-yloxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of 5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(2-propan-2-yloxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 126533801) is 5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(2-propan-2-yloxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for 5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(2-propan-2-yloxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for 5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(2-propan-2-yloxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is CC(C)Oc1ccccc1N1CCC2CN(CCCSc3nnc(-c4cnccn4)n3C)CC21.
What is the InChIKey of 5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(2-propan-2-yloxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is QNDFBMWALLMDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7OS/c1-18(2)33-23-8-5-4-7-21(23)32-13-9-19-16-31(17-22(19)32)12-6-14-34-25-29-28-24(30(25)3)20-15-26-10-11-27-20/h4-5,7-8,10-11,15,18-19,22H,6,9,12-14,16-17H2,1-3H3.
What are the key properties of 5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(2-propan-2-yloxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(2-propan-2-yloxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 479.65 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(2-propan-2-yloxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 126533801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).