4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-5-(thiadiazol-4-yl)-3-(triazin-4-yl)-1,2,4-triazin-6-yl]oxadiazole

C16H8N12O3S — CID 140996444

IUPAC4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-5-(thiadiazol-4-yl)-3-(triazin-4-yl)-1,2,4-triazin-6-yl]oxadiazole
SMILESc1cc(C2=NC(c3csnn3)=C(c3conn3)N(c3ccon3)N2c2ncco2)nnn1
InChIInChI=1S/C16H8N12O3S/c1-3-18-24-20-9(1)15-19-13(11-8-32-26-22-11)14(10-7-31-25-21-10)27(12-2-5-30-23-12)28(15)16-17-4-6-29-16/h1-8H
InChIKeyOIDQDXDVADQKDS-UHFFFAOYSA-N
MW448.39 g/mol
LogP1.30
Rot. Bonds5

About 4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-5-(thiadiazol-4-yl)-3-(triazin-4-yl)-1,2,4-triazin-6-yl]oxadiazole

4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-5-(thiadiazol-4-yl)-3-(triazin-4-yl)-1,2,4-triazin-6-yl]oxadiazole (PubChem CID 140996444) has the molecular formula C16H8N12O3S and a molecular weight of 448.39 g/mol. Its IUPAC name is 4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-5-(thiadiazol-4-yl)-3-(triazin-4-yl)-1,2,4-triazin-6-yl]oxadiazole.

Molecular Properties

Compound Name4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-5-(thiadiazol-4-yl)-3-(triazin-4-yl)-1,2,4-triazin-6-yl]oxadiazole
PubChem CID140996444
Molecular FormulaC16H8N12O3S
Molecular Weight448.39 g/mol
Exact Mass448.06
IUPAC Name4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-5-(thiadiazol-4-yl)-3-(triazin-4-yl)-1,2,4-triazin-6-yl]oxadiazole
SMILESc1cc(C2=NC(c3csnn3)=C(c3conn3)N(c3ccon3)N2c2ncco2)nnn1
InChIInChI=1S/C16H8N12O3S/c1-3-18-24-20-9(1)15-19-13(11-8-32-26-22-11)14(10-7-31-25-21-10)27(12-2-5-30-23-12)28(15)16-17-4-6-29-16/h1-8H
InChIKeyOIDQDXDVADQKDS-UHFFFAOYSA-N
XLogP1.30
TPSA174.27 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.39
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Related Compounds

4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-5-(thiadiazol-4-yl)-3-(1,3-thiazol-2-yl)-3-(triazin-4-yl)-4H-1,2,4-triazin-6-yl]oxadiazole
CID 140998525

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-5-(thiadiazol-4-yl)-3-(triazin-4-yl)-1,2,4-triazin-6-yl]oxadiazole?
The IUPAC name of 4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-5-(thiadiazol-4-yl)-3-(triazin-4-yl)-1,2,4-triazin-6-yl]oxadiazole (CID 140996444) is 4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-5-(thiadiazol-4-yl)-3-(triazin-4-yl)-1,2,4-triazin-6-yl]oxadiazole.
What is the SMILES notation for 4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-5-(thiadiazol-4-yl)-3-(triazin-4-yl)-1,2,4-triazin-6-yl]oxadiazole?
The canonical SMILES for 4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-5-(thiadiazol-4-yl)-3-(triazin-4-yl)-1,2,4-triazin-6-yl]oxadiazole is c1cc(C2=NC(c3csnn3)=C(c3conn3)N(c3ccon3)N2c2ncco2)nnn1.
What is the InChIKey of 4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-5-(thiadiazol-4-yl)-3-(triazin-4-yl)-1,2,4-triazin-6-yl]oxadiazole?
The InChIKey is OIDQDXDVADQKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N12O3S/c1-3-18-24-20-9(1)15-19-13(11-8-32-26-22-11)14(10-7-31-25-21-10)27(12-2-5-30-23-12)28(15)16-17-4-6-29-16/h1-8H.
What are the key properties of 4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-5-(thiadiazol-4-yl)-3-(triazin-4-yl)-1,2,4-triazin-6-yl]oxadiazole?
4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-5-(thiadiazol-4-yl)-3-(triazin-4-yl)-1,2,4-triazin-6-yl]oxadiazole has a molecular weight of 448.39 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-5-(thiadiazol-4-yl)-3-(triazin-4-yl)-1,2,4-triazin-6-yl]oxadiazole is sourced from PubChem (CID 140996444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).