3-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(4H-cyclopenta[b]thiophen-2-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;2-[4-[3-(imidazo[1,2-a]pyridin-7-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol

C51H40F3N23OS2 — CID 158642183

IUPAC3-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(4H-cyclopenta[b]thiophen-2-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;2-[4-[3-(imidazo[1,2-a]pyridin-7-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
SMILESCn1cc(-c2cnc3nnn(Cc4csc5ccccc45)c3n2)cn1.FC(F)(F)Cn1cc(-c2cnc3nnn(Cc4cc5c(s4)C=CC5)c3n2)cn1.OCCn1cc(-c2cnc3nnn(Cc4ccn5ccnc5c4)c3n2)cn1
InChIInChI=1S/C17H12F3N7S.C17H15N9O.C17H13N7S/c18-17(19,20)9-26-7-11(5-22-26)13-6-21-15-16(23-13)27(25-24-15)8-12-4-10-2-1-3-14(10)28-12;27-6-5-25-11-13(8-20-25)14-9-19-16-17(21-14)26(23-22-16)10-12-1-3-24-4-2-18-15(24)7-12;1-23-8-11(6-19-23)14-7-18-16-17(20-14)24(22-21-16)9-12-10-25-15-5-3-2-4-13(12)15/h1,3-7H,2,8-9H2;1-4,7-9,11,27H,5-6,10H2;2-8,10H,9H2,1H3
InChIKeyIANJCFWVIAYGKQ-UHFFFAOYSA-N
MW1112.17 g/mol
LogP6.98
Rot. Bonds12

About 3-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(4H-cyclopenta[b]thiophen-2-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;2-[4-[3-(imidazo[1,2-a]pyridin-7-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol

3-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(4H-cyclopenta[b]thiophen-2-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;2-[4-[3-(imidazo[1,2-a]pyridin-7-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol (PubChem CID 158642183) has the molecular formula C51H40F3N23OS2 and a molecular weight of 1112.17 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(4H-cyclopenta[b]thiophen-2-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;2-[4-[3-(imidazo[1,2-a]pyridin-7-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name3-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(4H-cyclopenta[b]thiophen-2-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;2-[4-[3-(imidazo[1,2-a]pyridin-7-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
PubChem CID158642183
Molecular FormulaC51H40F3N23OS2
Molecular Weight1112.17 g/mol
Exact Mass1111.32
IUPAC Name3-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(4H-cyclopenta[b]thiophen-2-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;2-[4-[3-(imidazo[1,2-a]pyridin-7-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
SMILESCn1cc(-c2cnc3nnn(Cc4csc5ccccc45)c3n2)cn1.FC(F)(F)Cn1cc(-c2cnc3nnn(Cc4cc5c(s4)C=CC5)c3n2)cn1.OCCn1cc(-c2cnc3nnn(Cc4ccn5ccnc5c4)c3n2)cn1
InChIInChI=1S/C17H12F3N7S.C17H15N9O.C17H13N7S/c18-17(19,20)9-26-7-11(5-22-26)13-6-21-15-16(23-13)27(25-24-15)8-12-4-10-2-1-3-14(10)28-12;27-6-5-25-11-13(8-20-25)14-9-19-16-17(21-14)26(23-22-16)10-12-1-3-24-4-2-18-15(24)7-12;1-23-8-11(6-19-23)14-7-18-16-17(20-14)24(22-21-16)9-12-10-25-15-5-3-2-4-13(12)15/h1,3-7H,2,8-9H2;1-4,7-9,11,27H,5-6,10H2;2-8,10H,9H2,1H3
InChIKeyIANJCFWVIAYGKQ-UHFFFAOYSA-N
XLogP6.98
TPSA260.46 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.17
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Analyze 3-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(4H-cyclopenta[b]thiophen-2-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;2-[4-[3-(imidazo[1,2-a]pyridin-7-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(4H-cyclopenta[b]thiophen-2-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;2-[4-[3-(imidazo[1,2-a]pyridin-7-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol?
The IUPAC name of 3-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(4H-cyclopenta[b]thiophen-2-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;2-[4-[3-(imidazo[1,2-a]pyridin-7-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol (CID 158642183) is 3-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(4H-cyclopenta[b]thiophen-2-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;2-[4-[3-(imidazo[1,2-a]pyridin-7-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 3-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(4H-cyclopenta[b]thiophen-2-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;2-[4-[3-(imidazo[1,2-a]pyridin-7-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol?
The canonical SMILES for 3-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(4H-cyclopenta[b]thiophen-2-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;2-[4-[3-(imidazo[1,2-a]pyridin-7-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol is Cn1cc(-c2cnc3nnn(Cc4csc5ccccc45)c3n2)cn1.FC(F)(F)Cn1cc(-c2cnc3nnn(Cc4cc5c(s4)C=CC5)c3n2)cn1.OCCn1cc(-c2cnc3nnn(Cc4ccn5ccnc5c4)c3n2)cn1.
What is the InChIKey of 3-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(4H-cyclopenta[b]thiophen-2-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;2-[4-[3-(imidazo[1,2-a]pyridin-7-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol?
The InChIKey is IANJCFWVIAYGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N7S.C17H15N9O.C17H13N7S/c18-17(19,20)9-26-7-11(5-22-26)13-6-21-15-16(23-13)27(25-24-15)8-12-4-10-2-1-3-14(10)28-12;27-6-5-25-11-13(8-20-25)14-9-19-16-17(21-14)26(23-22-16)10-12-1-3-24-4-2-18-15(24)7-12;1-23-8-11(6-19-23)14-7-18-16-17(20-14)24(22-21-16)9-12-10-25-15-5-3-2-4-13(12)15/h1,3-7H,2,8-9H2;1-4,7-9,11,27H,5-6,10H2;2-8,10H,9H2,1H3.
What are the key properties of 3-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(4H-cyclopenta[b]thiophen-2-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;2-[4-[3-(imidazo[1,2-a]pyridin-7-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol?
3-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(4H-cyclopenta[b]thiophen-2-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;2-[4-[3-(imidazo[1,2-a]pyridin-7-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol has a molecular weight of 1112.17 g/mol, XLogP of 6.98, 12 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-(4H-cyclopenta[b]thiophen-2-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;2-[4-[3-(imidazo[1,2-a]pyridin-7-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 158642183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).