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

C44H48Br2N10O4 — CID 158556398

IUPAC1-[(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
SMILESCC(C)(C)c1ccccc1.Cc1nc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)nn1Cc1cccc(Br)c1.Cc1nc(C(=O)NN)nn1Cc1cccc(Br)c1.O=C=O
InChIInChI=1S/C22H22BrN5O.C11H12BrN5O.C10H14.CO2/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;1-7-14-10(11(18)15-13)16-17(7)6-8-3-2-4-9(12)5-8;1-10(2,3)9-7-5-4-6-8-9;2-1-3/h5-12H,13H2,1-4H3;2-5H,6,13H2,1H3,(H,15,18);4-8H,1-3H3;
InChIKeyHQIRUDXISWCSDO-UHFFFAOYSA-N
MW940.74 g/mol
LogP8.81
Rot. Bonds7

About 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

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 (PubChem CID 158556398) has the molecular formula C44H48Br2N10O4 and a molecular weight of 940.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID158556398
Molecular FormulaC44H48Br2N10O4
Molecular Weight940.74 g/mol
Exact Mass938.22
IUPAC Name1-[(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
SMILESCC(C)(C)c1ccccc1.Cc1nc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)nn1Cc1cccc(Br)c1.Cc1nc(C(=O)NN)nn1Cc1cccc(Br)c1.O=C=O
InChIInChI=1S/C22H22BrN5O.C11H12BrN5O.C10H14.CO2/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;1-7-14-10(11(18)15-13)16-17(7)6-8-3-2-4-9(12)5-8;1-10(2,3)9-7-5-4-6-8-9;2-1-3/h5-12H,13H2,1-4H3;2-5H,6,13H2,1H3,(H,15,18);4-8H,1-3H3;
InChIKeyHQIRUDXISWCSDO-UHFFFAOYSA-N
XLogP8.81
TPSA189.60 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.74
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole;4-methylbenzoic acid
CID 158003392
2-(1-(3-bromobenzyl)-5-methyl-1H-1,2,4-triazol-3-yl)-5-(4-(tert-butyl)phenyl)-1,3,4-oxadiazole
CID 86711897

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccccc1.Cc1nc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)nn1Cc1cccc(Br)c1.Cc1nc(C(=O)NN)nn1Cc1cccc(Br)c1.O=C=O.
What is the InChIKey of 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?
The InChIKey is HQIRUDXISWCSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O.C11H12BrN5O.C10H14.CO2/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;1-7-14-10(11(18)15-13)16-17(7)6-8-3-2-4-9(12)5-8;1-10(2,3)9-7-5-4-6-8-9;2-1-3/h5-12H,13H2,1-4H3;2-5H,6,13H2,1H3,(H,15,18);4-8H,1-3H3;.
What are the key properties of 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?
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 has a molecular weight of 940.74 g/mol, XLogP of 8.81, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158556398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).