1-(2-methoxyphenyl)-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

C23H29N7OS — CID 126534746

IUPAC1-(2-methoxyphenyl)-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
SMILESCOc1ccccc1N1CCC2CN(CCCSc3nnc(-c4cnccn4)n3C)CC21
InChIInChI=1S/C23H29N7OS/c1-28-22(18-14-24-9-10-25-18)26-27-23(28)32-13-5-11-29-15-17-8-12-30(20(17)16-29)19-6-3-4-7-21(19)31-2/h3-4,6-7,9-10,14,17,20H,5,8,11-13,15-16H2,1-2H3
InChIKeyJOHOQMIETZSDOL-UHFFFAOYSA-N
MW451.60 g/mol
LogP2.97
Rot. Bonds8

About 1-(2-methoxyphenyl)-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

1-(2-methoxyphenyl)-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 (PubChem CID 126534746) has the molecular formula C23H29N7OS and a molecular weight of 451.60 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-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.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-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
PubChem CID126534746
Molecular FormulaC23H29N7OS
Molecular Weight451.60 g/mol
Exact Mass451.22
IUPAC Name1-(2-methoxyphenyl)-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
SMILESCOc1ccccc1N1CCC2CN(CCCSc3nnc(-c4cnccn4)n3C)CC21
InChIInChI=1S/C23H29N7OS/c1-28-22(18-14-24-9-10-25-18)26-27-23(28)32-13-5-11-29-15-17-8-12-30(20(17)16-29)19-6-3-4-7-21(19)31-2/h3-4,6-7,9-10,14,17,20H,5,8,11-13,15-16H2,1-2H3
InChIKeyJOHOQMIETZSDOL-UHFFFAOYSA-N
XLogP2.97
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-(2-methoxyphenyl)-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 with MolForge

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Related Compounds

N-(2-Ethoxyphenyl)-2-((4-ET-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 662347
2-((4-Ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(2-methoxyphenyl)acetamide
CID 662834
CID 126533872
CID 126533872
CID 126533978
CID 126533978
CID 126534678
CID 126534678
2-{[4-Allyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(2-methoxyphenyl)acetamide
CID 662828
3-[4-(2-Methoxy-phenyl)-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-propionic acid ethyl ester
CID 651394
CID 126533453
CID 126533453
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
1-(3-Methoxyphenyl)-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 126533877
1-(4-Methoxyphenyl)-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 126534443
1-(4-Fluoro-3-methoxyphenyl)-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 126534498

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-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?
The IUPAC name of 1-(2-methoxyphenyl)-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 126534746) is 1-(2-methoxyphenyl)-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.
What is the SMILES notation for 1-(2-methoxyphenyl)-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?
The canonical SMILES for 1-(2-methoxyphenyl)-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 is COc1ccccc1N1CCC2CN(CCCSc3nnc(-c4cnccn4)n3C)CC21.
What is the InChIKey of 1-(2-methoxyphenyl)-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?
The InChIKey is JOHOQMIETZSDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7OS/c1-28-22(18-14-24-9-10-25-18)26-27-23(28)32-13-5-11-29-15-17-8-12-30(20(17)16-29)19-6-3-4-7-21(19)31-2/h3-4,6-7,9-10,14,17,20H,5,8,11-13,15-16H2,1-2H3.
What are the key properties of 1-(2-methoxyphenyl)-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?
1-(2-methoxyphenyl)-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 has a molecular weight of 451.60 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-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 is sourced from PubChem (CID 126534746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).