3-bromo-N-tert-butyl-5-(3-tert-butyl-1,2,4-triazol-4-yl)benzamide

C17H23BrN4O — CID 126753720

IUPAC3-bromo-N-tert-butyl-5-(3-tert-butyl-1,2,4-triazol-4-yl)benzamide
SMILESCC(C)(C)NC(=O)c1cc(Br)cc(-n2cnnc2C(C)(C)C)c1
InChIInChI=1S/C17H23BrN4O/c1-16(2,3)15-21-19-10-22(15)13-8-11(7-12(18)9-13)14(23)20-17(4,5)6/h7-10H,1-6H3,(H,20,23)
InChIKeySKTVZCALSLCGQV-UHFFFAOYSA-N
MW379.30 g/mol
LogP3.86
Rot. Bonds2

About 3-bromo-N-tert-butyl-5-(3-tert-butyl-1,2,4-triazol-4-yl)benzamide

3-bromo-N-tert-butyl-5-(3-tert-butyl-1,2,4-triazol-4-yl)benzamide (PubChem CID 126753720) has the molecular formula C17H23BrN4O and a molecular weight of 379.30 g/mol. Its IUPAC name is 3-bromo-N-tert-butyl-5-(3-tert-butyl-1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name3-bromo-N-tert-butyl-5-(3-tert-butyl-1,2,4-triazol-4-yl)benzamide
PubChem CID126753720
Molecular FormulaC17H23BrN4O
Molecular Weight379.30 g/mol
Exact Mass378.11
IUPAC Name3-bromo-N-tert-butyl-5-(3-tert-butyl-1,2,4-triazol-4-yl)benzamide
SMILESCC(C)(C)NC(=O)c1cc(Br)cc(-n2cnnc2C(C)(C)C)c1
InChIInChI=1S/C17H23BrN4O/c1-16(2,3)15-21-19-10-22(15)13-8-11(7-12(18)9-13)14(23)20-17(4,5)6/h7-10H,1-6H3,(H,20,23)
InChIKeySKTVZCALSLCGQV-UHFFFAOYSA-N
XLogP3.86
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-tert-butyl-5-(3-tert-butyl-1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 3-bromo-N-tert-butyl-5-(3-tert-butyl-1,2,4-triazol-4-yl)benzamide (CID 126753720) is 3-bromo-N-tert-butyl-5-(3-tert-butyl-1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 3-bromo-N-tert-butyl-5-(3-tert-butyl-1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 3-bromo-N-tert-butyl-5-(3-tert-butyl-1,2,4-triazol-4-yl)benzamide is CC(C)(C)NC(=O)c1cc(Br)cc(-n2cnnc2C(C)(C)C)c1.
What is the InChIKey of 3-bromo-N-tert-butyl-5-(3-tert-butyl-1,2,4-triazol-4-yl)benzamide?
The InChIKey is SKTVZCALSLCGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4O/c1-16(2,3)15-21-19-10-22(15)13-8-11(7-12(18)9-13)14(23)20-17(4,5)6/h7-10H,1-6H3,(H,20,23).
What are the key properties of 3-bromo-N-tert-butyl-5-(3-tert-butyl-1,2,4-triazol-4-yl)benzamide?
3-bromo-N-tert-butyl-5-(3-tert-butyl-1,2,4-triazol-4-yl)benzamide has a molecular weight of 379.30 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-tert-butyl-5-(3-tert-butyl-1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 126753720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).