2-[[5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole;2-[4-[3-[(2-ethylthieno[3,2-c]pyrazol-5-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]acetonitrile;2-[4-[3-[(1S)-1-indolizin-7-ylethyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol

C52H46N26OS2 — CID 158182656

IUPAC2-[[5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole;2-[4-[3-[(2-ethylthieno[3,2-c]pyrazol-5-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]acetonitrile;2-[4-[3-[(1S)-1-indolizin-7-ylethyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
SMILESCCn1cc(-c2cnc3nnn(Cc4cc5[nH]ccc5s4)c3n2)cn1.CCn1cc2sc(Cn3nnc4ncc(-c5cnn(CC#N)c5)nc43)cc2n1.C[C@@H](c1ccn2cccc2c1)n1nnc2ncc(-c3cnn(CCO)c3)nc21
InChIInChI=1S/C19H18N8O.C17H14N10S.C16H14N8S/c1-13(14-4-6-25-5-2-3-16(25)9-14)27-19-18(23-24-27)20-11-17(22-19)15-10-21-26(12-15)7-8-28;1-2-25-10-15-13(23-25)5-12(28-15)9-27-17-16(22-24-27)19-7-14(21-17)11-6-20-26(8-11)4-3-18;1-2-23-8-10(6-19-23)13-7-18-15-16(20-13)24(22-21-15)9-11-5-12-14(25-11)3-4-17-12/h2-6,9-13,28H,7-8H2,1H3;5-8,10H,2,4,9H2,1H3;3-8,17H,2,9H2,1H3/t13-;;/m0../s1
InChIKeyFYTZSOKNUMKYQV-GXKRWWSZSA-N
MW1115.25 g/mol
LogP6.72
Rot. Bonds14

About 2-[[5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole;2-[4-[3-[(2-ethylthieno[3,2-c]pyrazol-5-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]acetonitrile;2-[4-[3-[(1S)-1-indolizin-7-ylethyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol

2-[[5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole;2-[4-[3-[(2-ethylthieno[3,2-c]pyrazol-5-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]acetonitrile;2-[4-[3-[(1S)-1-indolizin-7-ylethyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol (PubChem CID 158182656) has the molecular formula C52H46N26OS2 and a molecular weight of 1115.25 g/mol. Its IUPAC name is 2-[[5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole;2-[4-[3-[(2-ethylthieno[3,2-c]pyrazol-5-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]acetonitrile;2-[4-[3-[(1S)-1-indolizin-7-ylethyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[[5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole;2-[4-[3-[(2-ethylthieno[3,2-c]pyrazol-5-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]acetonitrile;2-[4-[3-[(1S)-1-indolizin-7-ylethyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
PubChem CID158182656
Molecular FormulaC52H46N26OS2
Molecular Weight1115.25 g/mol
Exact Mass1114.38
IUPAC Name2-[[5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole;2-[4-[3-[(2-ethylthieno[3,2-c]pyrazol-5-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]acetonitrile;2-[4-[3-[(1S)-1-indolizin-7-ylethyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
SMILESCCn1cc(-c2cnc3nnn(Cc4cc5[nH]ccc5s4)c3n2)cn1.CCn1cc2sc(Cn3nnc4ncc(-c5cnn(CC#N)c5)nc43)cc2n1.C[C@@H](c1ccn2cccc2c1)n1nnc2ncc(-c3cnn(CCO)c3)nc21
InChIInChI=1S/C19H18N8O.C17H14N10S.C16H14N8S/c1-13(14-4-6-25-5-2-3-16(25)9-14)27-19-18(23-24-27)20-11-17(22-19)15-10-21-26(12-15)7-8-28;1-2-25-10-15-13(23-25)5-12(28-15)9-27-17-16(22-24-27)19-7-14(21-17)11-6-20-26(8-11)4-3-18;1-2-23-8-10(6-19-23)13-7-18-15-16(20-13)24(22-21-15)9-11-5-12-14(25-11)3-4-17-12/h2-6,9-13,28H,7-8H2,1H3;5-8,10H,2,4,9H2,1H3;3-8,17H,2,9H2,1H3/t13-;;/m0../s1
InChIKeyFYTZSOKNUMKYQV-GXKRWWSZSA-N
XLogP6.72
TPSA304.97 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.25
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Analyze 2-[[5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole;2-[4-[3-[(2-ethylthieno[3,2-c]pyrazol-5-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]acetonitrile;2-[4-[3-[(1S)-1-indolizin-7-ylethyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol with MolForge

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Related Compounds

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
2-[[5-(6-isocyano-3-pyridinyl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-1,3-benzothiazole;6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[2,3-b]pyridine;2-[4-[3-(pyrrolo[1,2-a]pyrimidin-2-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol;2-[4-[3-(pyrrolo[1,2-b]pyridazin-2-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol;2-[4-[3-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]-4H-pyrazol-1-ium-1-yl]ethanol;3-(7H-pyrrolo[3,4-b]pyridin-5-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine
CID 160132828
2-[[5-[1-(azetidin-3-yl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole;2-[4-[3-(1-benzothiophen-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol;5-(1-cyclobutylpyrazol-4-yl)-3-(indolizin-6-ylmethyl)triazolo[4,5-b]pyrazine;3-(pyrrolo[1,2-a]pyrimidin-2-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine
CID 161121873
3-(1-benzothiophen-2-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;5-bromo-3-(pyrazolo[1,5-a]pyridin-6-ylmethyl)triazolo[4,5-b]pyrazine;2-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-4H-thieno[3,2-b]pyrrole;2-[4-[3-(4H-cyclopenta[b]thiophen-2-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol;5-(1-methylpyrazol-4-yl)-3-(pyrrolo[1,2-a]pyrazin-3-ylmethyl)triazolo[4,5-b]pyrazine;5-(1-methylpyrazol-4-yl)-3-(pyrrolo[1,2-a]pyrimidin-2-ylmethyl)triazolo[4,5-b]pyrazine;3-(pyrrolo[1,2-a]pyrimidin-2-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine
CID 162042928
[1-[[6-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-8-methyl-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl]pyrrolidin-2-yl]-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]piperidin-1-yl]methanone
CID 164876173
2-(2,8-Dimethylimidazo[1,2-a]pyridin-6-yl)-5-[2-[4-[2-(4-fluoro-2-methylindazol-6-yl)thieno[2,3-c]pyrazol-5-yl]piperidin-2-yl]piperidin-4-yl]thieno[3,2-c]pyrazole
CID 166922968
7-[4-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine
CID 137034005
3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(3-methyl-6-methylideneocta-2,4-dien-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide
CID 137141276
4-[2-[7-[2-[2-[8-[2-[2-(4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl)ethyl]-[1,2,4]triazolo[5,1-f][1,6]naphthyridin-6-yl]-9H-imidazo[4,5-h]quinolin-2-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrazin-4-yl]-4-methylpyrazolo[1,5-a]pyrazin-2-yl]ethyl]-5-methyl-7-thia-3,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene
CID 137284663
2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-(triazolo[1,5-a]pyridin-3-yl)-1H-pyrrol-2-yl]pyrazolo[5,1-b][1,3]thiazole
CID 141428895
[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1-phenylimidazol-2-yl]-[(2S)-1-[4-[(1-pyridin-3-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
CID 142498467
ethane;3,10,12-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-propan-2-ylpiperidin-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 144555923

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole;2-[4-[3-[(2-ethylthieno[3,2-c]pyrazol-5-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]acetonitrile;2-[4-[3-[(1S)-1-indolizin-7-ylethyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[[5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole;2-[4-[3-[(2-ethylthieno[3,2-c]pyrazol-5-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]acetonitrile;2-[4-[3-[(1S)-1-indolizin-7-ylethyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol (CID 158182656) is 2-[[5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole;2-[4-[3-[(2-ethylthieno[3,2-c]pyrazol-5-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]acetonitrile;2-[4-[3-[(1S)-1-indolizin-7-ylethyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[[5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole;2-[4-[3-[(2-ethylthieno[3,2-c]pyrazol-5-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]acetonitrile;2-[4-[3-[(1S)-1-indolizin-7-ylethyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[[5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole;2-[4-[3-[(2-ethylthieno[3,2-c]pyrazol-5-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]acetonitrile;2-[4-[3-[(1S)-1-indolizin-7-ylethyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol is CCn1cc(-c2cnc3nnn(Cc4cc5[nH]ccc5s4)c3n2)cn1.CCn1cc2sc(Cn3nnc4ncc(-c5cnn(CC#N)c5)nc43)cc2n1.C[C@@H](c1ccn2cccc2c1)n1nnc2ncc(-c3cnn(CCO)c3)nc21.
What is the InChIKey of 2-[[5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole;2-[4-[3-[(2-ethylthieno[3,2-c]pyrazol-5-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]acetonitrile;2-[4-[3-[(1S)-1-indolizin-7-ylethyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol?
The InChIKey is FYTZSOKNUMKYQV-GXKRWWSZSA-N. The full InChI is InChI=1S/C19H18N8O.C17H14N10S.C16H14N8S/c1-13(14-4-6-25-5-2-3-16(25)9-14)27-19-18(23-24-27)20-11-17(22-19)15-10-21-26(12-15)7-8-28;1-2-25-10-15-13(23-25)5-12(28-15)9-27-17-16(22-24-27)19-7-14(21-17)11-6-20-26(8-11)4-3-18;1-2-23-8-10(6-19-23)13-7-18-15-16(20-13)24(22-21-15)9-11-5-12-14(25-11)3-4-17-12/h2-6,9-13,28H,7-8H2,1H3;5-8,10H,2,4,9H2,1H3;3-8,17H,2,9H2,1H3/t13-;;/m0../s1.
What are the key properties of 2-[[5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole;2-[4-[3-[(2-ethylthieno[3,2-c]pyrazol-5-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]acetonitrile;2-[4-[3-[(1S)-1-indolizin-7-ylethyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol?
2-[[5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole;2-[4-[3-[(2-ethylthieno[3,2-c]pyrazol-5-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]acetonitrile;2-[4-[3-[(1S)-1-indolizin-7-ylethyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol has a molecular weight of 1115.25 g/mol, XLogP of 6.72, 14 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-ethylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4H-thieno[3,2-b]pyrrole;2-[4-[3-[(2-ethylthieno[3,2-c]pyrazol-5-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]acetonitrile;2-[4-[3-[(1S)-1-indolizin-7-ylethyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 158182656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).