1-(4-methylphenyl)-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

C23H29N7S — CID 126534178

IUPAC1-(4-methylphenyl)-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
SMILESCc1ccc(N2CCC3CN(CCCSc4nnc(-c5cnccn5)n4C)CC32)cc1
InChIInChI=1S/C23H29N7S/c1-17-4-6-19(7-5-17)30-12-8-18-15-29(16-21(18)30)11-3-13-31-23-27-26-22(28(23)2)20-14-24-9-10-25-20/h4-7,9-10,14,18,21H,3,8,11-13,15-16H2,1-2H3
InChIKeyWXPNHKQJDJARLG-UHFFFAOYSA-N
MW435.60 g/mol
LogP3.27
Rot. Bonds7

About 1-(4-methylphenyl)-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-(4-methylphenyl)-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 126534178) has the molecular formula C23H29N7S and a molecular weight of 435.60 g/mol. Its IUPAC name is 1-(4-methylphenyl)-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-(4-methylphenyl)-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 CID126534178
Molecular FormulaC23H29N7S
Molecular Weight435.60 g/mol
Exact Mass435.22
IUPAC Name1-(4-methylphenyl)-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
SMILESCc1ccc(N2CCC3CN(CCCSc4nnc(-c5cnccn5)n4C)CC32)cc1
InChIInChI=1S/C23H29N7S/c1-17-4-6-19(7-5-17)30-12-8-18-15-29(16-21(18)30)11-3-13-31-23-27-26-22(28(23)2)20-14-24-9-10-25-20/h4-7,9-10,14,18,21H,3,8,11-13,15-16H2,1-2H3
InChIKeyWXPNHKQJDJARLG-UHFFFAOYSA-N
XLogP3.27
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.60
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-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-(4-methylphenyl)-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 126534178) is 1-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-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 Cc1ccc(N2CCC3CN(CCCSc4nnc(-c5cnccn5)n4C)CC32)cc1.
What is the InChIKey of 1-(4-methylphenyl)-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 WXPNHKQJDJARLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7S/c1-17-4-6-19(7-5-17)30-12-8-18-15-29(16-21(18)30)11-3-13-31-23-27-26-22(28(23)2)20-14-24-9-10-25-20/h4-7,9-10,14,18,21H,3,8,11-13,15-16H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-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-(4-methylphenyl)-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 435.60 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-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 126534178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).