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

C21H13N9S — CID 141428895

IUPAC2-[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
SMILESc1ccn2nnc(-c3c[nH]c(-c4cn5nccc5s4)c3-c3nnc4ccccn34)c2c1
InChIInChI=1S/C21H13N9S/c1-4-10-29-14(5-1)19(25-27-29)13-11-22-20(15-12-30-17(31-15)7-8-23-30)18(13)21-26-24-16-6-2-3-9-28(16)21/h1-12,22H
InChIKeySYXPGBHDDKHWQH-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.81
Rot. Bonds3

About 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

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 (PubChem CID 141428895) has the molecular formula C21H13N9S and a molecular weight of 423.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID141428895
Molecular FormulaC21H13N9S
Molecular Weight423.47 g/mol
Exact Mass423.10
IUPAC Name2-[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
SMILESc1ccn2nnc(-c3c[nH]c(-c4cn5nccc5s4)c3-c3nnc4ccccn34)c2c1
InChIInChI=1S/C21H13N9S/c1-4-10-29-14(5-1)19(25-27-29)13-11-22-20(15-12-30-17(31-15)7-8-23-30)18(13)21-26-24-16-6-2-3-9-28(16)21/h1-12,22H
InChIKeySYXPGBHDDKHWQH-UHFFFAOYSA-N
XLogP3.81
TPSA93.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-aminoethyl)-12-methyl-4-(1H-pyrazol-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093431
2-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[2,3-b]pyridine
CID 54759346
5-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-1H-thieno[2,3-d]pyrazole
CID 68355550
2-Chloro-5-[[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-thiazole
CID 136491490
2-Bromo-5-[[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-thiazole
CID 136980267
6-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)imidazo[2,1-b][1,3]thiazole
CID 6411852
2-(1H-indol-3-yl)-6-thiophen-3-ylimidazo[2,1-b][1,3,4]thiadiazole;hydrobromide
CID 162658499
7-(1-Methylpyrazol-4-yl)-3-(5-pyridin-4-ylthiophen-2-yl)imidazo[1,2-a]pyridine
CID 164616134
3-[4-(4-Thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]propanenitrile
CID 164620163
7-(1-Methylpyrazol-4-yl)-3-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]imidazo[1,2-a]pyridine
CID 164620635
4-[4-[4-(5-Methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile
CID 164621087
3-[4-[4-(5-Methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
CID 164622669

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccn2nnc(-c3c[nH]c(-c4cn5nccc5s4)c3-c3nnc4ccccn34)c2c1.
What is the InChIKey of 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?
The InChIKey is SYXPGBHDDKHWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N9S/c1-4-10-29-14(5-1)19(25-27-29)13-11-22-20(15-12-30-17(31-15)7-8-23-30)18(13)21-26-24-16-6-2-3-9-28(16)21/h1-12,22H.
What are the key properties of 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?
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 has a molecular weight of 423.47 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141428895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).