3-(1-benzothiophen-2-ylmethyl)-5-(1-cyclohexylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(3-chloroindolizin-6-yl)methyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]indolizine-3-carbaldehyde

C57H48ClN23OS — CID 158417320

About 3-(1-benzothiophen-2-ylmethyl)-5-(1-cyclohexylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(3-chloroindolizin-6-yl)methyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]indolizine-3-carbaldehyde

3-(1-benzothiophen-2-ylmethyl)-5-(1-cyclohexylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(3-chloroindolizin-6-yl)methyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]indolizine-3-carbaldehyde (PubChem CID 158417320) has the molecular formula C57H48ClN23OS and a molecular weight of 1138.69 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-ylmethyl)-5-(1-cyclohexylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(3-chloroindolizin-6-yl)methyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]indolizine-3-carbaldehyde.

Molecular Properties

• Compound Name: 3-(1-benzothiophen-2-ylmethyl)-5-(1-cyclohexylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(3-chloroindolizin-6-yl)methyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]indolizine-3-carbaldehyde
• PubChem CID: 158417320
• Molecular Formula: C57H48ClN23OS
• Molecular Weight: 1138.69 g/mol
• Exact Mass: 1137.38
• IUPAC Name: 3-(1-benzothiophen-2-ylmethyl)-5-(1-cyclohexylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(3-chloroindolizin-6-yl)methyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]indolizine-3-carbaldehyde
• SMILES: Cn1cc(-c2cnc3nnn(Cc4ccc5ccc(C=O)n5c4)c3n2)cn1.Cn1cc(-c2cnc3nnn(Cc4ccc5ccc(Cl)n5c4)c3n2)cn1.c1ccc2sc(Cn3nnc4ncc(-c5cnn(C6CCCCC6)c5)nc43)cc2c1
• InChI: InChI=1S/C22H21N7S.C18H14N8O.C17H13ClN8/c1-2-7-17(8-3-1)28-13-16(11-24-28)19-12-23-21-22(25-19)29(27-26-21)14-18-10-15-6-4-5-9-20(15)30-18;1-24-10-13(6-20-24)16-7-19-17-18(21-16)26(23-22-17)9-12-2-3-14-4-5-15(11-27)25(14)8-12;1-24-10-12(6-20-24)14-7-19-16-17(21-14)26(23-22-16)9-11-2-3-13-4-5-15(18)25(13)8-11/h4-6,9-13,17H,1-3,7-8,14H2;2-8,10-11H,9H2,1H3;2-8,10H,9H2,1H3
• InChIKey: HABDTGCJTBYDCJ-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 248.82 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 11
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.69
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-ylmethyl)-5-(1-cyclohexylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(3-chloroindolizin-6-yl)methyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]indolizine-3-carbaldehyde?

The IUPAC name of 3-(1-benzothiophen-2-ylmethyl)-5-(1-cyclohexylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(3-chloroindolizin-6-yl)methyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]indolizine-3-carbaldehyde (CID 158417320) is 3-(1-benzothiophen-2-ylmethyl)-5-(1-cyclohexylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(3-chloroindolizin-6-yl)methyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]indolizine-3-carbaldehyde.

What is the SMILES notation for 3-(1-benzothiophen-2-ylmethyl)-5-(1-cyclohexylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(3-chloroindolizin-6-yl)methyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]indolizine-3-carbaldehyde?

The canonical SMILES for 3-(1-benzothiophen-2-ylmethyl)-5-(1-cyclohexylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(3-chloroindolizin-6-yl)methyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]indolizine-3-carbaldehyde is Cn1cc(-c2cnc3nnn(Cc4ccc5ccc(C=O)n5c4)c3n2)cn1.Cn1cc(-c2cnc3nnn(Cc4ccc5ccc(Cl)n5c4)c3n2)cn1.c1ccc2sc(Cn3nnc4ncc(-c5cnn(C6CCCCC6)c5)nc43)cc2c1.

What is the InChIKey of 3-(1-benzothiophen-2-ylmethyl)-5-(1-cyclohexylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(3-chloroindolizin-6-yl)methyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]indolizine-3-carbaldehyde?

The InChIKey is HABDTGCJTBYDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7S.C18H14N8O.C17H13ClN8/c1-2-7-17(8-3-1)28-13-16(11-24-28)19-12-23-21-22(25-19)29(27-26-21)14-18-10-15-6-4-5-9-20(15)30-18;1-24-10-13(6-20-24)16-7-19-17-18(21-16)26(23-22-17)9-12-2-3-14-4-5-15(11-27)25(14)8-12;1-24-10-12(6-20-24)14-7-19-16-17(21-14)26(23-22-16)9-11-2-3-13-4-5-15(18)25(13)8-11/h4-6,9-13,17H,1-3,7-8,14H2;2-8,10-11H,9H2,1H3;2-8,10H,9H2,1H3.

What are the key properties of 3-(1-benzothiophen-2-ylmethyl)-5-(1-cyclohexylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(3-chloroindolizin-6-yl)methyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]indolizine-3-carbaldehyde?

3-(1-benzothiophen-2-ylmethyl)-5-(1-cyclohexylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(3-chloroindolizin-6-yl)methyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]indolizine-3-carbaldehyde has a molecular weight of 1138.69 g/mol, XLogP of 9.16, 11 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzothiophen-2-ylmethyl)-5-(1-cyclohexylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(3-chloroindolizin-6-yl)methyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]indolizine-3-carbaldehyde is sourced from PubChem (CID 158417320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).