2,5-bis[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole

C20H16N8O — CID 102089796

IUPAC2,5-bis[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole
SMILESc1ncn(Cc2ccc(-c3nnc(-c4ccc(Cn5cncn5)cc4)o3)cc2)n1
InChIInChI=1S/C20H16N8O/c1-5-17(6-2-15(1)9-27-13-21-11-23-27)19-25-26-20(29-19)18-7-3-16(4-8-18)10-28-14-22-12-24-28/h1-8,11-14H,9-10H2
InChIKeyLMMBEQNKQZDOOH-UHFFFAOYSA-N
MW384.40 g/mol
LogP2.68
Rot. Bonds6

About 2,5-bis[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole

2,5-bis[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole (PubChem CID 102089796) has the molecular formula C20H16N8O and a molecular weight of 384.40 g/mol. Its IUPAC name is 2,5-bis[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole
PubChem CID102089796
Molecular FormulaC20H16N8O
Molecular Weight384.40 g/mol
Exact Mass384.14
IUPAC Name2,5-bis[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole
SMILESc1ncn(Cc2ccc(-c3nnc(-c4ccc(Cn5cncn5)cc4)o3)cc2)n1
InChIInChI=1S/C20H16N8O/c1-5-17(6-2-15(1)9-27-13-21-11-23-27)19-25-26-20(29-19)18-7-3-16(4-8-18)10-28-14-22-12-24-28/h1-8,11-14H,9-10H2
InChIKeyLMMBEQNKQZDOOH-UHFFFAOYSA-N
XLogP2.68
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole (CID 102089796) is 2,5-bis[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole is c1ncn(Cc2ccc(-c3nnc(-c4ccc(Cn5cncn5)cc4)o3)cc2)n1.
What is the InChIKey of 2,5-bis[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is LMMBEQNKQZDOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N8O/c1-5-17(6-2-15(1)9-27-13-21-11-23-27)19-25-26-20(29-19)18-7-3-16(4-8-18)10-28-14-22-12-24-28/h1-8,11-14H,9-10H2.
What are the key properties of 2,5-bis[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole?
2,5-bis[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 384.40 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 102089796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).