[5-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine

C13H16BrN5O2 — CID 115944087

IUPAC[5-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)(C)n1c(CN)nnc1-c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16BrN5O2/c1-13(2,3)18-11(7-15)16-17-12(18)8-4-9(14)6-10(5-8)19(20)21/h4-6H,7,15H2,1-3H3
InChIKeyVGPOVXSXQDMKNC-UHFFFAOYSA-N
MW354.21 g/mol
LogP2.83
Rot. Bonds3

About [5-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine

[5-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 115944087) has the molecular formula C13H16BrN5O2 and a molecular weight of 354.21 g/mol. Its IUPAC name is [5-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine
PubChem CID115944087
Molecular FormulaC13H16BrN5O2
Molecular Weight354.21 g/mol
Exact Mass353.05
IUPAC Name[5-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)(C)n1c(CN)nnc1-c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16BrN5O2/c1-13(2,3)18-11(7-15)16-17-12(18)8-4-9(14)6-10(5-8)19(20)21/h4-6H,7,15H2,1-3H3
InChIKeyVGPOVXSXQDMKNC-UHFFFAOYSA-N
XLogP2.83
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-(3-bromo-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112593878
[5-(3-bromo-5-nitrophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 115944162
3-(bromomethyl)-4-tert-butyl-5-(3-chloro-5-nitrophenyl)-1,2,4-triazole
CID 115399460
3-(bromomethyl)-4-tert-butyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole
CID 115399376
3-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazole
CID 115394625
3-(bromomethyl)-5-(3-bromo-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398932
[4-tert-butyl-5-(4-chloro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944100
[4-tert-butyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944081
[4-(2-methylpropyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944255
[5-(2-bromo-5-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine
CID 112593408
[5-(2-methyl-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 115944202
3-(bromomethyl)-5-(3-chloro-5-nitrophenyl)-4-ethyl-1,2,4-triazole
CID 113302496

Frequently Asked Questions

What is the IUPAC name of [5-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine (CID 115944087) is [5-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine is CC(C)(C)n1c(CN)nnc1-c1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of [5-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is VGPOVXSXQDMKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O2/c1-13(2,3)18-11(7-15)16-17-12(18)8-4-9(14)6-10(5-8)19(20)21/h4-6H,7,15H2,1-3H3.
What are the key properties of [5-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine?
[5-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 354.21 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 115944087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).