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

C22H24BrN5O — CID 163448130

IUPAC2-[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
SMILESCc1nc(-c2nnc(C3=CCC(C(C)(C)C)C=C3)o2)nn1Cc1cccc(Br)c1
InChIInChI=1S/C22H24BrN5O/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/h5-10,12,17H,11,13H2,1-4H3
InChIKeyBEGOEGCYDZXGFN-UHFFFAOYSA-N
MW454.37 g/mol
LogP5.45
Rot. Bonds4

About 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

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 (PubChem CID 163448130) has the molecular formula C22H24BrN5O and a molecular weight of 454.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID163448130
Molecular FormulaC22H24BrN5O
Molecular Weight454.37 g/mol
Exact Mass453.12
IUPAC Name2-[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
SMILESCc1nc(-c2nnc(C3=CCC(C(C)(C)C)C=C3)o2)nn1Cc1cccc(Br)c1
InChIInChI=1S/C22H24BrN5O/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/h5-10,12,17H,11,13H2,1-4H3
InChIKeyBEGOEGCYDZXGFN-UHFFFAOYSA-N
XLogP5.45
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.37
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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-butylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(-c2nnc(C3=CCC(C(C)(C)C)C=C3)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-butylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole?
The InChIKey is BEGOEGCYDZXGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O/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/h5-10,12,17H,11,13H2,1-4H3.
What are the key properties of 2-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-(4-tert-butylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole?
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 has a molecular weight of 454.37 g/mol, XLogP of 5.45, 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-butylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 163448130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).