4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-nitroaniline

C12H8BrN5O2 — CID 65348041

IUPAC4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-nitroaniline
SMILESNc1ccc(-c2nnc3ccc(Br)cn23)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8BrN5O2/c13-8-2-4-11-15-16-12(17(11)6-8)7-1-3-9(14)10(5-7)18(19)20/h1-6H,14H2
InChIKeyWQWKKYACVULCFQ-UHFFFAOYSA-N
MW334.13 g/mol
LogP2.65
Rot. Bonds2

About 4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-nitroaniline

4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-nitroaniline (PubChem CID 65348041) has the molecular formula C12H8BrN5O2 and a molecular weight of 334.13 g/mol. Its IUPAC name is 4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-nitroaniline.

Molecular Properties

Compound Name4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-nitroaniline
PubChem CID65348041
Molecular FormulaC12H8BrN5O2
Molecular Weight334.13 g/mol
Exact Mass332.99
IUPAC Name4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-nitroaniline
SMILESNc1ccc(-c2nnc3ccc(Br)cn23)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8BrN5O2/c13-8-2-4-11-15-16-12(17(11)6-8)7-1-3-9(14)10(5-7)18(19)20/h1-6H,14H2
InChIKeyWQWKKYACVULCFQ-UHFFFAOYSA-N
XLogP2.65
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.13
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-4-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline
CID 103293855
2-nitro-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline
CID 60836051
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
3-(3,5-dibromophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 107974678
6-bromo-3-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 84609703
3-(4-bromophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 82061271
4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline
CID 79520494
4-(4-cyclopentyl-1,2,4-triazol-3-yl)-2-nitroaniline
CID 62711941
4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyridin-3-amine
CID 65347741
7-bromo-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 83903186
4-(1-methylpyrazol-3-yl)-2-nitroaniline
CID 129245750
4-(4-chlorophenyl)-2-nitroaniline
CID 10776983

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-nitroaniline?
The IUPAC name of 4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-nitroaniline (CID 65348041) is 4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-nitroaniline.
What is the SMILES notation for 4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-nitroaniline?
The canonical SMILES for 4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-nitroaniline is Nc1ccc(-c2nnc3ccc(Br)cn23)cc1[N+](=O)[O-].
What is the InChIKey of 4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-nitroaniline?
The InChIKey is WQWKKYACVULCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN5O2/c13-8-2-4-11-15-16-12(17(11)6-8)7-1-3-9(14)10(5-7)18(19)20/h1-6H,14H2.
What are the key properties of 4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-nitroaniline?
4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-nitroaniline has a molecular weight of 334.13 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-nitroaniline is sourced from PubChem (CID 65348041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).