2,5-bis[4-(4-butyltriazol-1-yl)phenyl]-1,3,4-oxadiazole

C26H28N8O — CID 164907754

IUPAC2,5-bis[4-(4-butyltriazol-1-yl)phenyl]-1,3,4-oxadiazole
SMILESCCCCc1cn(-c2ccc(-c3nnc(-c4ccc(-n5cc(CCCC)nn5)cc4)o3)cc2)nn1
InChIInChI=1S/C26H28N8O/c1-3-5-7-21-17-33(31-27-21)23-13-9-19(10-14-23)25-29-30-26(35-25)20-11-15-24(16-12-20)34-18-22(28-32-34)8-6-4-2/h9-18H,3-8H2,1-2H3
InChIKeyQVEXHTIVOZQCPG-UHFFFAOYSA-N
MW468.57 g/mol
LogP5.25
Rot. Bonds10

About 2,5-bis[4-(4-butyltriazol-1-yl)phenyl]-1,3,4-oxadiazole

2,5-bis[4-(4-butyltriazol-1-yl)phenyl]-1,3,4-oxadiazole (PubChem CID 164907754) has the molecular formula C26H28N8O and a molecular weight of 468.57 g/mol. Its IUPAC name is 2,5-bis[4-(4-butyltriazol-1-yl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis[4-(4-butyltriazol-1-yl)phenyl]-1,3,4-oxadiazole
PubChem CID164907754
Molecular FormulaC26H28N8O
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC Name2,5-bis[4-(4-butyltriazol-1-yl)phenyl]-1,3,4-oxadiazole
SMILESCCCCc1cn(-c2ccc(-c3nnc(-c4ccc(-n5cc(CCCC)nn5)cc4)o3)cc2)nn1
InChIInChI=1S/C26H28N8O/c1-3-5-7-21-17-33(31-27-21)23-13-9-19(10-14-23)25-29-30-26(35-25)20-11-15-24(16-12-20)34-18-22(28-32-34)8-6-4-2/h9-18H,3-8H2,1-2H3
InChIKeyQVEXHTIVOZQCPG-UHFFFAOYSA-N
XLogP5.25
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-butyl-1-phenyltriazole
CID 25191665
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CID 102278184
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CID 122501204
4-butyl-1-(4-nitrophenyl)triazole
CID 122455319
1-(4-butylphenyl)-4-(chloromethyl)triazole
CID 55066853
2-[4-(4-octyltriazol-1-yl)phenyl]ethanol
CID 72736019
1-[2-[4-(4-butyltriazol-1-yl)phenyl]ethyl]piperidin-4-ol
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2-[1-(4-butylphenyl)triazol-4-yl]acetic acid
CID 112519149
1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)propan-2-one
CID 159009717
2-[4-(4-butyltriazol-1-yl)phenyl]-3-(4-methylphenyl)imidazo[1,2-a]pyrimidine
CID 51050563
[1-(4-hexylphenyl)triazol-4-yl]methanol
CID 70928371
2-(4-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole
CID 15868581

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[4-(4-butyltriazol-1-yl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis[4-(4-butyltriazol-1-yl)phenyl]-1,3,4-oxadiazole (CID 164907754) is 2,5-bis[4-(4-butyltriazol-1-yl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis[4-(4-butyltriazol-1-yl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis[4-(4-butyltriazol-1-yl)phenyl]-1,3,4-oxadiazole is CCCCc1cn(-c2ccc(-c3nnc(-c4ccc(-n5cc(CCCC)nn5)cc4)o3)cc2)nn1.
What is the InChIKey of 2,5-bis[4-(4-butyltriazol-1-yl)phenyl]-1,3,4-oxadiazole?
The InChIKey is QVEXHTIVOZQCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O/c1-3-5-7-21-17-33(31-27-21)23-13-9-19(10-14-23)25-29-30-26(35-25)20-11-15-24(16-12-20)34-18-22(28-32-34)8-6-4-2/h9-18H,3-8H2,1-2H3.
What are the key properties of 2,5-bis[4-(4-butyltriazol-1-yl)phenyl]-1,3,4-oxadiazole?
2,5-bis[4-(4-butyltriazol-1-yl)phenyl]-1,3,4-oxadiazole has a molecular weight of 468.57 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[4-(4-butyltriazol-1-yl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 164907754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).