4-[5-pyridin-2-yl-4-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4H-triazin-1-yl]oxadiazole

C23H16N12OS2 — CID 140970517

IUPAC4-[5-pyridin-2-yl-4-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4H-triazin-1-yl]oxadiazole
SMILESc1ccc(C2=C(c3csnn3)N(c3conn3)N(c3ccsn3)N(c3ccc[nH]3)C2c2ncccn2)nc1
InChIInChI=1S/C23H16N12OS2/c1-2-8-24-15(5-1)20-21(16-14-38-32-28-16)34(19-13-36-31-29-19)35(18-7-12-37-30-18)33(17-6-3-9-25-17)22(20)23-26-10-4-11-27-23/h1-14,22,25H
InChIKeyJKYPDXONOJQHQD-UHFFFAOYSA-N
MW540.60 g/mol
LogP3.86
Rot. Bonds6

About 4-[5-pyridin-2-yl-4-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4H-triazin-1-yl]oxadiazole

4-[5-pyridin-2-yl-4-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4H-triazin-1-yl]oxadiazole (PubChem CID 140970517) has the molecular formula C23H16N12OS2 and a molecular weight of 540.60 g/mol. Its IUPAC name is 4-[5-pyridin-2-yl-4-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4H-triazin-1-yl]oxadiazole.

Molecular Properties

Compound Name4-[5-pyridin-2-yl-4-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4H-triazin-1-yl]oxadiazole
PubChem CID140970517
Molecular FormulaC23H16N12OS2
Molecular Weight540.60 g/mol
Exact Mass540.10
IUPAC Name4-[5-pyridin-2-yl-4-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4H-triazin-1-yl]oxadiazole
SMILESc1ccc(C2=C(c3csnn3)N(c3conn3)N(c3ccsn3)N(c3ccc[nH]3)C2c2ncccn2)nc1
InChIInChI=1S/C23H16N12OS2/c1-2-8-24-15(5-1)20-21(16-14-38-32-28-16)34(19-13-36-31-29-19)35(18-7-12-37-30-18)33(17-6-3-9-25-17)22(20)23-26-10-4-11-27-23/h1-14,22,25H
InChIKeyJKYPDXONOJQHQD-UHFFFAOYSA-N
XLogP3.86
TPSA141.77 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 4-[5-pyridin-2-yl-4-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4H-triazin-1-yl]oxadiazole with MolForge

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Related Compounds

4-[5-pyridin-2-yl-4-pyrimidin-2-yl-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-4H-triazin-1-yl]oxadiazole
CID 140978234
4-[6-(1H-imidazol-2-yl)-3-pyrazin-2-yl-4-pyridin-2-yl-2-(1,2-thiazol-3-yl)-5-(1H-triazol-4-yl)pyridazin-1-yl]thiadiazole
CID 141042259
4-[3-pyridazin-3-yl-6-pyridin-2-yl-2-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-5-(thiadiazol-4-yl)-3-(2H-triazol-4-yl)-1H-pyrazin-4-yl]oxadiazole
CID 141214137

Frequently Asked Questions

What is the IUPAC name of 4-[5-pyridin-2-yl-4-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4H-triazin-1-yl]oxadiazole?
The IUPAC name of 4-[5-pyridin-2-yl-4-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4H-triazin-1-yl]oxadiazole (CID 140970517) is 4-[5-pyridin-2-yl-4-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4H-triazin-1-yl]oxadiazole.
What is the SMILES notation for 4-[5-pyridin-2-yl-4-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4H-triazin-1-yl]oxadiazole?
The canonical SMILES for 4-[5-pyridin-2-yl-4-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4H-triazin-1-yl]oxadiazole is c1ccc(C2=C(c3csnn3)N(c3conn3)N(c3ccsn3)N(c3ccc[nH]3)C2c2ncccn2)nc1.
What is the InChIKey of 4-[5-pyridin-2-yl-4-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4H-triazin-1-yl]oxadiazole?
The InChIKey is JKYPDXONOJQHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N12OS2/c1-2-8-24-15(5-1)20-21(16-14-38-32-28-16)34(19-13-36-31-29-19)35(18-7-12-37-30-18)33(17-6-3-9-25-17)22(20)23-26-10-4-11-27-23/h1-14,22,25H.
What are the key properties of 4-[5-pyridin-2-yl-4-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4H-triazin-1-yl]oxadiazole?
4-[5-pyridin-2-yl-4-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4H-triazin-1-yl]oxadiazole has a molecular weight of 540.60 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-pyridin-2-yl-4-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4H-triazin-1-yl]oxadiazole is sourced from PubChem (CID 140970517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).