3-[6-pyrazin-2-yl-3,6-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-5-(1,2,4-thiadiazol-3-yl)-4-(2H-triazol-4-yl)pyridazin-1-yl]-1,2,5-oxadiazole

C28H21N17OS — CID 141220912

IUPAC3-[6-pyrazin-2-yl-3,6-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-5-(1,2,4-thiadiazol-3-yl)-4-(2H-triazol-4-yl)pyridazin-1-yl]-1,2,5-oxadiazole
SMILESc1c[nH]c(N2C(c3ccn[nH]3)=C(c3cn[nH]n3)C(c3ncsn3)(c3ccc[nH]3)C(c3cnccn3)(c3ccn[nH]3)N2c2cnon2)c1
InChIInChI=1S/C28H21N17OS/c1-3-19(30-7-1)27(26-33-16-47-42-26)24(18-13-36-43-39-18)25(17-5-9-34-38-17)44(22-4-2-8-32-22)45(23-15-37-46-41-23)28(27,20-6-10-35-40-20)21-14-29-11-12-31-21/h1-16,30,32H,(H,34,38)(H,35,40)(H,36,39,43)
InChIKeySYUZRSARZCRZSH-UHFFFAOYSA-N
MW643.66 g/mol
LogP2.67
Rot. Bonds8

About 3-[6-pyrazin-2-yl-3,6-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-5-(1,2,4-thiadiazol-3-yl)-4-(2H-triazol-4-yl)pyridazin-1-yl]-1,2,5-oxadiazole

3-[6-pyrazin-2-yl-3,6-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-5-(1,2,4-thiadiazol-3-yl)-4-(2H-triazol-4-yl)pyridazin-1-yl]-1,2,5-oxadiazole (PubChem CID 141220912) has the molecular formula C28H21N17OS and a molecular weight of 643.66 g/mol. Its IUPAC name is 3-[6-pyrazin-2-yl-3,6-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-5-(1,2,4-thiadiazol-3-yl)-4-(2H-triazol-4-yl)pyridazin-1-yl]-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-[6-pyrazin-2-yl-3,6-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-5-(1,2,4-thiadiazol-3-yl)-4-(2H-triazol-4-yl)pyridazin-1-yl]-1,2,5-oxadiazole
PubChem CID141220912
Molecular FormulaC28H21N17OS
Molecular Weight643.66 g/mol
Exact Mass643.18
IUPAC Name3-[6-pyrazin-2-yl-3,6-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-5-(1,2,4-thiadiazol-3-yl)-4-(2H-triazol-4-yl)pyridazin-1-yl]-1,2,5-oxadiazole
SMILESc1c[nH]c(N2C(c3ccn[nH]3)=C(c3cn[nH]n3)C(c3ncsn3)(c3ccc[nH]3)C(c3cnccn3)(c3ccn[nH]3)N2c2cnon2)c1
InChIInChI=1S/C28H21N17OS/c1-3-19(30-7-1)27(26-33-16-47-42-26)24(18-13-36-43-39-18)25(17-5-9-34-38-17)44(22-4-2-8-32-22)45(23-15-37-46-41-23)28(27,20-6-10-35-40-20)21-14-29-11-12-31-21/h1-16,30,32H,(H,34,38)(H,35,40)(H,36,39,43)
InChIKeySYUZRSARZCRZSH-UHFFFAOYSA-N
XLogP2.67
TPSA227.47 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.66
LogP ≤ 52.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 3-[6-pyrazin-2-yl-3,6-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-5-(1,2,4-thiadiazol-3-yl)-4-(2H-triazol-4-yl)pyridazin-1-yl]-1,2,5-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-pyrazin-2-yl-3,6-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-5-(1,2,4-thiadiazol-3-yl)-4-(2H-triazol-4-yl)pyridazin-1-yl]-1,2,5-oxadiazole?
The IUPAC name of 3-[6-pyrazin-2-yl-3,6-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-5-(1,2,4-thiadiazol-3-yl)-4-(2H-triazol-4-yl)pyridazin-1-yl]-1,2,5-oxadiazole (CID 141220912) is 3-[6-pyrazin-2-yl-3,6-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-5-(1,2,4-thiadiazol-3-yl)-4-(2H-triazol-4-yl)pyridazin-1-yl]-1,2,5-oxadiazole.
What is the SMILES notation for 3-[6-pyrazin-2-yl-3,6-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-5-(1,2,4-thiadiazol-3-yl)-4-(2H-triazol-4-yl)pyridazin-1-yl]-1,2,5-oxadiazole?
The canonical SMILES for 3-[6-pyrazin-2-yl-3,6-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-5-(1,2,4-thiadiazol-3-yl)-4-(2H-triazol-4-yl)pyridazin-1-yl]-1,2,5-oxadiazole is c1c[nH]c(N2C(c3ccn[nH]3)=C(c3cn[nH]n3)C(c3ncsn3)(c3ccc[nH]3)C(c3cnccn3)(c3ccn[nH]3)N2c2cnon2)c1.
What is the InChIKey of 3-[6-pyrazin-2-yl-3,6-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-5-(1,2,4-thiadiazol-3-yl)-4-(2H-triazol-4-yl)pyridazin-1-yl]-1,2,5-oxadiazole?
The InChIKey is SYUZRSARZCRZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N17OS/c1-3-19(30-7-1)27(26-33-16-47-42-26)24(18-13-36-43-39-18)25(17-5-9-34-38-17)44(22-4-2-8-32-22)45(23-15-37-46-41-23)28(27,20-6-10-35-40-20)21-14-29-11-12-31-21/h1-16,30,32H,(H,34,38)(H,35,40)(H,36,39,43).
What are the key properties of 3-[6-pyrazin-2-yl-3,6-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-5-(1,2,4-thiadiazol-3-yl)-4-(2H-triazol-4-yl)pyridazin-1-yl]-1,2,5-oxadiazole?
3-[6-pyrazin-2-yl-3,6-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-5-(1,2,4-thiadiazol-3-yl)-4-(2H-triazol-4-yl)pyridazin-1-yl]-1,2,5-oxadiazole has a molecular weight of 643.66 g/mol, XLogP of 2.67, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-pyrazin-2-yl-3,6-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-5-(1,2,4-thiadiazol-3-yl)-4-(2H-triazol-4-yl)pyridazin-1-yl]-1,2,5-oxadiazole is sourced from PubChem (CID 141220912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).