2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole

C22H22BrN5O — CID 86711897

IUPAC2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
SMILESCc1nc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)nn1Cc1cccc(Br)c1
InChIInChI=1S/C22H22BrN5O/c1-14-24-19(27-28(14)13-15-6-5-7-18(23)12-15)21-26-25-20(29-21)16-8-10-17(11-9-16)22(2,3)4/h5-12H,13H2,1-4H3
InChIKeyRKODTDCAPSEGPU-UHFFFAOYSA-N
MW452.36 g/mol
LogP5.41
Rot. Bonds4

About 2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole

2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole (PubChem CID 86711897) has the molecular formula C22H22BrN5O and a molecular weight of 452.36 g/mol. Its IUPAC name is 2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
PubChem CID86711897
Molecular FormulaC22H22BrN5O
Molecular Weight452.36 g/mol
Exact Mass451.10
IUPAC Name2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
SMILESCc1nc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)nn1Cc1cccc(Br)c1
InChIInChI=1S/C22H22BrN5O/c1-14-24-19(27-28(14)13-15-6-5-7-18(23)12-15)21-26-25-20(29-21)16-8-10-17(11-9-16)22(2,3)4/h5-12H,13H2,1-4H3
InChIKeyRKODTDCAPSEGPU-UHFFFAOYSA-N
XLogP5.41
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.36
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[(3,5-Diethyl-1,2,4-triazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile
CID 71859145
2-(4-(tert-butyl)phenyl)-5-(5-methyl-1-(3-(4-methylpiperazin-1-yl)benzyl)-1H-1,2,4-triazol-3-yl)-1,3,4-oxadiazole
CID 86711898
3-[[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dipropylaniline
CID 135231473
2-(4-Tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;ethane
CID 144912014
1-[(3-Bromophenyl)methyl]-5-methyl-1,2,4-triazole-3-carbohydrazide;2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole;tert-butylbenzene;carbon dioxide
CID 158556398
2-[1-[(3-Bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-(4-tert-butylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole
CID 163448130
2-[(3,5-Diphenyl-1,2,4-triazol-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 3887018
1-[[5-(4-Bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,2,4-triazole-3-carbonitrile
CID 25961518
2-(2-Bromophenyl)-5-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 29684628
2-(3-Bromophenyl)-5-[[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 56191523
2-(3-Bromophenyl)-5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 56333411
2-[[5-(4-Bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
CID 92644635

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole (CID 86711897) is 2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole is Cc1nc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)nn1Cc1cccc(Br)c1.
What is the InChIKey of 2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole?
The InChIKey is RKODTDCAPSEGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O/c1-14-24-19(27-28(14)13-15-6-5-7-18(23)12-15)21-26-25-20(29-21)16-8-10-17(11-9-16)22(2,3)4/h5-12H,13H2,1-4H3.
What are the key properties of 2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole?
2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole has a molecular weight of 452.36 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 86711897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).