3-(1-benzothiophen-3-ylmethyl)-5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(imidazo[1,2-a]pyridin-7-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;2-[[5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole

C50H39N25S2 — CID 158488418

IUPAC3-(1-benzothiophen-3-ylmethyl)-5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(imidazo[1,2-a]pyridin-7-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;2-[[5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole
SMILESCCn1cc(-c2cnc3nnn(Cc4csc5ccccc45)c3n2)cn1.Cn1cc(-c2cnc3nnn(Cc4ccn5ccnc5c4)c3n2)cn1.[C-]#[N+]Cn1cc(-c2cnc3nnn(Cc4cc5[nH]ccc5s4)c3n2)cn1
InChIInChI=1S/C18H15N7S.C16H11N9S.C16H13N9/c1-2-24-9-12(7-20-24)15-8-19-17-18(21-15)25(23-22-17)10-13-11-26-16-6-4-3-5-14(13)16;1-17-9-24-7-10(5-20-24)13-6-19-15-16(21-13)25(23-22-15)8-11-4-12-14(26-11)2-3-18-12;1-23-10-12(7-19-23)13-8-18-15-16(20-13)25(22-21-15)9-11-2-4-24-5-3-17-14(24)6-11/h3-9,11H,2,10H2,1H3;2-7,18H,8-9H2;2-8,10H,9H2,1H3
InChIKeyHIJVDWFTMKLNLE-UHFFFAOYSA-N
MW1054.17 g/mol
LogP7.24
Rot. Bonds11

About 3-(1-benzothiophen-3-ylmethyl)-5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(imidazo[1,2-a]pyridin-7-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;2-[[5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole

3-(1-benzothiophen-3-ylmethyl)-5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(imidazo[1,2-a]pyridin-7-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;2-[[5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole (PubChem CID 158488418) has the molecular formula C50H39N25S2 and a molecular weight of 1054.17 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-ylmethyl)-5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(imidazo[1,2-a]pyridin-7-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;2-[[5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole.

Molecular Properties

Compound Name3-(1-benzothiophen-3-ylmethyl)-5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(imidazo[1,2-a]pyridin-7-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;2-[[5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole
PubChem CID158488418
Molecular FormulaC50H39N25S2
Molecular Weight1054.17 g/mol
Exact Mass1053.33
IUPAC Name3-(1-benzothiophen-3-ylmethyl)-5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(imidazo[1,2-a]pyridin-7-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;2-[[5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole
SMILESCCn1cc(-c2cnc3nnn(Cc4csc5ccccc45)c3n2)cn1.Cn1cc(-c2cnc3nnn(Cc4ccn5ccnc5c4)c3n2)cn1.[C-]#[N+]Cn1cc(-c2cnc3nnn(Cc4cc5[nH]ccc5s4)c3n2)cn1
InChIInChI=1S/C18H15N7S.C16H11N9S.C16H13N9/c1-2-24-9-12(7-20-24)15-8-19-17-18(21-15)25(23-22-17)10-13-11-26-16-6-4-3-5-14(13)16;1-17-9-24-7-10(5-20-24)13-6-19-15-16(21-13)25(23-22-15)8-11-4-12-14(26-11)2-3-18-12;1-23-10-12(7-19-23)13-8-18-15-16(20-13)25(22-21-15)9-11-2-4-24-5-3-17-14(24)6-11/h3-9,11H,2,10H2,1H3;2-7,18H,8-9H2;2-8,10H,9H2,1H3
InChIKeyHIJVDWFTMKLNLE-UHFFFAOYSA-N
XLogP7.24
TPSA260.38 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.17
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 3-(1-benzothiophen-3-ylmethyl)-5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(imidazo[1,2-a]pyridin-7-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;2-[[5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole with MolForge

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Related Compounds

N,N-dimethyl-1-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
CID 136214328
N,N-dimethyl-5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
CID 136495719
N,N-dimethyl-1-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
CID 136213907
1-cyclopentyl-N-[[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
CID 136214330
2-[[4-(4,5,6,8,10-Pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyridin-4-ium
CID 137077444
N,N-dimethyl-5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
CID 136213906
2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-3-yl-3H-imidazo[4,5-c]pyridine
CID 136213908
2-[4-[2-[[3-[7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methyl]-4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-10-ium-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole
CID 123481644
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-3-yl-3H-imidazo[4,5-c]pyridine
CID 136495667
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-3H-imidazo[4,5-c]pyridine
CID 136495733
3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 136495746
3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 136495747

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-ylmethyl)-5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(imidazo[1,2-a]pyridin-7-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;2-[[5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole?
The IUPAC name of 3-(1-benzothiophen-3-ylmethyl)-5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(imidazo[1,2-a]pyridin-7-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;2-[[5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole (CID 158488418) is 3-(1-benzothiophen-3-ylmethyl)-5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(imidazo[1,2-a]pyridin-7-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;2-[[5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole.
What is the SMILES notation for 3-(1-benzothiophen-3-ylmethyl)-5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(imidazo[1,2-a]pyridin-7-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;2-[[5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole?
The canonical SMILES for 3-(1-benzothiophen-3-ylmethyl)-5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(imidazo[1,2-a]pyridin-7-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;2-[[5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole is CCn1cc(-c2cnc3nnn(Cc4csc5ccccc45)c3n2)cn1.Cn1cc(-c2cnc3nnn(Cc4ccn5ccnc5c4)c3n2)cn1.[C-]#[N+]Cn1cc(-c2cnc3nnn(Cc4cc5[nH]ccc5s4)c3n2)cn1.
What is the InChIKey of 3-(1-benzothiophen-3-ylmethyl)-5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(imidazo[1,2-a]pyridin-7-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;2-[[5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole?
The InChIKey is HIJVDWFTMKLNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7S.C16H11N9S.C16H13N9/c1-2-24-9-12(7-20-24)15-8-19-17-18(21-15)25(23-22-17)10-13-11-26-16-6-4-3-5-14(13)16;1-17-9-24-7-10(5-20-24)13-6-19-15-16(21-13)25(23-22-15)8-11-4-12-14(26-11)2-3-18-12;1-23-10-12(7-19-23)13-8-18-15-16(20-13)25(22-21-15)9-11-2-4-24-5-3-17-14(24)6-11/h3-9,11H,2,10H2,1H3;2-7,18H,8-9H2;2-8,10H,9H2,1H3.
What are the key properties of 3-(1-benzothiophen-3-ylmethyl)-5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(imidazo[1,2-a]pyridin-7-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;2-[[5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole?
3-(1-benzothiophen-3-ylmethyl)-5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(imidazo[1,2-a]pyridin-7-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;2-[[5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole has a molecular weight of 1054.17 g/mol, XLogP of 7.24, 11 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-ylmethyl)-5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(imidazo[1,2-a]pyridin-7-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;2-[[5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole is sourced from PubChem (CID 158488418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).