3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitropyridin-2-amine

C9H9BrN6O2 — CID 79534428

IUPAC3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitropyridin-2-amine
SMILESCn1cnnc1CNc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H9BrN6O2/c1-15-5-13-14-8(15)4-12-9-7(10)2-6(3-11-9)16(17)18/h2-3,5H,4H2,1H3,(H,11,12)
InChIKeyDVUTWOWRVWRWAN-UHFFFAOYSA-N
MW313.12 g/mol
LogP1.49
Rot. Bonds4

About 3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitropyridin-2-amine

3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitropyridin-2-amine (PubChem CID 79534428) has the molecular formula C9H9BrN6O2 and a molecular weight of 313.12 g/mol. Its IUPAC name is 3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitropyridin-2-amine
PubChem CID79534428
Molecular FormulaC9H9BrN6O2
Molecular Weight313.12 g/mol
Exact Mass312.00
IUPAC Name3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitropyridin-2-amine
SMILESCn1cnnc1CNc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H9BrN6O2/c1-15-5-13-14-8(15)4-12-9-7(10)2-6(3-11-9)16(17)18/h2-3,5H,4H2,1H3,(H,11,12)
InChIKeyDVUTWOWRVWRWAN-UHFFFAOYSA-N
XLogP1.49
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.12
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 61228843
3-bromo-N-tert-butyl-5-nitropyridin-2-amine
CID 82488870
3-bromo-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine
CID 133449094
1-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylpropan-2-ol
CID 79535072
N-[[4-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine
CID 81090772
3-bromo-N-[(4-fluorophenyl)methyl]-5-nitropyridin-2-amine
CID 79534423
3-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyridin-2-amine
CID 79534435
3-bromo-N-(4-methylpentyl)-5-nitropyridin-2-amine
CID 79534609
3-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-dimethylpropanamide
CID 79535237
2-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-diethylacetamide
CID 112696597
3-bromo-5-nitro-N-(2-phenylpropyl)pyridin-2-amine
CID 104591694
N-[2-(azepan-1-yl)ethyl]-3-bromo-5-nitropyridin-2-amine
CID 79534244

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitropyridin-2-amine (CID 79534428) is 3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitropyridin-2-amine is Cn1cnnc1CNc1ncc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitropyridin-2-amine?
The InChIKey is DVUTWOWRVWRWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN6O2/c1-15-5-13-14-8(15)4-12-9-7(10)2-6(3-11-9)16(17)18/h2-3,5H,4H2,1H3,(H,11,12).
What are the key properties of 3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitropyridin-2-amine?
3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitropyridin-2-amine has a molecular weight of 313.12 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 79534428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).