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

C10H10BrN5O2 — CID 112593878

IUPAC[5-(3-bromo-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1-c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H10BrN5O2/c1-15-9(5-12)13-14-10(15)6-2-7(11)4-8(3-6)16(17)18/h2-4H,5,12H2,1H3
InChIKeyWQRYARKXLWTVAX-UHFFFAOYSA-N
MW312.13 g/mol
LogP1.61
Rot. Bonds3

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

[5-(3-bromo-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 112593878) has the molecular formula C10H10BrN5O2 and a molecular weight of 312.13 g/mol. Its IUPAC name is [5-(3-bromo-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(3-bromo-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
PubChem CID112593878
Molecular FormulaC10H10BrN5O2
Molecular Weight312.13 g/mol
Exact Mass311.00
IUPAC Name[5-(3-bromo-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1-c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H10BrN5O2/c1-15-9(5-12)13-14-10(15)6-2-7(11)4-8(3-6)16(17)18/h2-4H,5,12H2,1H3
InChIKeyWQRYARKXLWTVAX-UHFFFAOYSA-N
XLogP1.61
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 51.61
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'}

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

[5-(3-bromo-5-nitrophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 115944162
[5-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine
CID 115944087
3-(bromomethyl)-5-(3-bromo-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398932
[4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593843
3-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazole
CID 115394625
3-(bromomethyl)-5-(3-chloro-5-nitrophenyl)-4-ethyl-1,2,4-triazole
CID 113302496
[5-(3-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 112593704
[4-(2-methylpropyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944255
3-(bromomethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398890
[5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112594002
3-(chloromethyl)-4-ethyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole
CID 113302056
3-bromo-5-(3-bromo-5-nitrophenyl)-1,2,4-oxadiazole
CID 112571731

Frequently Asked Questions

What is the IUPAC name of [5-(3-bromo-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(3-bromo-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine (CID 112593878) is [5-(3-bromo-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(3-bromo-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(3-bromo-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine is Cn1c(CN)nnc1-c1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of [5-(3-bromo-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is WQRYARKXLWTVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN5O2/c1-15-9(5-12)13-14-10(15)6-2-7(11)4-8(3-6)16(17)18/h2-4H,5,12H2,1H3.
What are the key properties of [5-(3-bromo-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine?
[5-(3-bromo-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 312.13 g/mol, XLogP of 1.61, 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-methyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 112593878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).