1-(2-bromo-4-methyl-6-nitrophenyl)-5-tert-butyltriazol-4-amine

C13H16BrN5O2 — CID 116813934

IUPAC1-(2-bromo-4-methyl-6-nitrophenyl)-5-tert-butyltriazol-4-amine
SMILESCc1cc(Br)c(-n2nnc(N)c2C(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16BrN5O2/c1-7-5-8(14)10(9(6-7)19(20)21)18-11(13(2,3)4)12(15)16-17-18/h5-6H,15H2,1-4H3
InChIKeyNEHKBGNGUQJMLS-UHFFFAOYSA-N
MW354.21 g/mol
LogP3.13
Rot. Bonds2

About 1-(2-bromo-4-methyl-6-nitrophenyl)-5-tert-butyltriazol-4-amine

1-(2-bromo-4-methyl-6-nitrophenyl)-5-tert-butyltriazol-4-amine (PubChem CID 116813934) has the molecular formula C13H16BrN5O2 and a molecular weight of 354.21 g/mol. Its IUPAC name is 1-(2-bromo-4-methyl-6-nitrophenyl)-5-tert-butyltriazol-4-amine.

Molecular Properties

Compound Name1-(2-bromo-4-methyl-6-nitrophenyl)-5-tert-butyltriazol-4-amine
PubChem CID116813934
Molecular FormulaC13H16BrN5O2
Molecular Weight354.21 g/mol
Exact Mass353.05
IUPAC Name1-(2-bromo-4-methyl-6-nitrophenyl)-5-tert-butyltriazol-4-amine
SMILESCc1cc(Br)c(-n2nnc(N)c2C(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16BrN5O2/c1-7-5-8(14)10(9(6-7)19(20)21)18-11(13(2,3)4)12(15)16-17-18/h5-6H,15H2,1-4H3
InChIKeyNEHKBGNGUQJMLS-UHFFFAOYSA-N
XLogP3.13
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 53.13
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

2-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]ethanamine
CID 116813867
3-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106220642
5-methyl-1-(3-methyl-4-nitrophenyl)triazol-4-amine
CID 79508197
N-[[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 116813920
4-(aminomethyl)-1-(2-bromo-4-methyl-6-nitrophenyl)pyrrolidin-2-one
CID 168659834
1-bromo-5-methyl-3-nitro-2-(trifluoromethyl)benzene
CID 119001679
1-(5-chloro-2-methyl-4-nitrophenyl)-5-methyltriazol-4-amine
CID 113439032
5-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-amine
CID 79537112
1-(2,4-difluoro-6-nitrophenyl)-5-propyltriazol-4-amine
CID 81313216
5-ethyl-1-(5-methyl-2-nitrophenyl)triazol-4-amine
CID 112557906
1-(4-bromo-2-nitrophenyl)-5-propan-2-yltriazol-4-amine
CID 79509041
1-(4-fluoro-3-nitrophenyl)-5-methyltriazol-4-amine
CID 79508285

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methyl-6-nitrophenyl)-5-tert-butyltriazol-4-amine?
The IUPAC name of 1-(2-bromo-4-methyl-6-nitrophenyl)-5-tert-butyltriazol-4-amine (CID 116813934) is 1-(2-bromo-4-methyl-6-nitrophenyl)-5-tert-butyltriazol-4-amine.
What is the SMILES notation for 1-(2-bromo-4-methyl-6-nitrophenyl)-5-tert-butyltriazol-4-amine?
The canonical SMILES for 1-(2-bromo-4-methyl-6-nitrophenyl)-5-tert-butyltriazol-4-amine is Cc1cc(Br)c(-n2nnc(N)c2C(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-bromo-4-methyl-6-nitrophenyl)-5-tert-butyltriazol-4-amine?
The InChIKey is NEHKBGNGUQJMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O2/c1-7-5-8(14)10(9(6-7)19(20)21)18-11(13(2,3)4)12(15)16-17-18/h5-6H,15H2,1-4H3.
What are the key properties of 1-(2-bromo-4-methyl-6-nitrophenyl)-5-tert-butyltriazol-4-amine?
1-(2-bromo-4-methyl-6-nitrophenyl)-5-tert-butyltriazol-4-amine has a molecular weight of 354.21 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methyl-6-nitrophenyl)-5-tert-butyltriazol-4-amine is sourced from PubChem (CID 116813934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).