3-bromo-5-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridin-2-amine

C13H15BrN6O2 — CID 133374494

IUPAC3-bromo-5-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridin-2-amine
SMILESCC(Nc1ncc([N+](=O)[O-])cc1Br)c1nnc2n1CCCC2
InChIInChI=1S/C13H15BrN6O2/c1-8(13-18-17-11-4-2-3-5-19(11)13)16-12-10(14)6-9(7-15-12)20(21)22/h6-8H,2-5H2,1H3,(H,15,16)
InChIKeyZYEGLDIGYNLSMA-UHFFFAOYSA-N
MW367.21 g/mol
LogP2.85
Rot. Bonds4

About 3-bromo-5-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridin-2-amine

3-bromo-5-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridin-2-amine (PubChem CID 133374494) has the molecular formula C13H15BrN6O2 and a molecular weight of 367.21 g/mol. Its IUPAC name is 3-bromo-5-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridin-2-amine.

Molecular Properties

Compound Name3-bromo-5-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridin-2-amine
PubChem CID133374494
Molecular FormulaC13H15BrN6O2
Molecular Weight367.21 g/mol
Exact Mass366.04
IUPAC Name3-bromo-5-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridin-2-amine
SMILESCC(Nc1ncc([N+](=O)[O-])cc1Br)c1nnc2n1CCCC2
InChIInChI=1S/C13H15BrN6O2/c1-8(13-18-17-11-4-2-3-5-19(11)13)16-12-10(14)6-9(7-15-12)20(21)22/h6-8H,2-5H2,1H3,(H,15,16)
InChIKeyZYEGLDIGYNLSMA-UHFFFAOYSA-N
XLogP2.85
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 52.85
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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridin-2-amine?
The IUPAC name of 3-bromo-5-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridin-2-amine (CID 133374494) is 3-bromo-5-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridin-2-amine.
What is the SMILES notation for 3-bromo-5-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridin-2-amine?
The canonical SMILES for 3-bromo-5-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridin-2-amine is CC(Nc1ncc([N+](=O)[O-])cc1Br)c1nnc2n1CCCC2.
What is the InChIKey of 3-bromo-5-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridin-2-amine?
The InChIKey is ZYEGLDIGYNLSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN6O2/c1-8(13-18-17-11-4-2-3-5-19(11)13)16-12-10(14)6-9(7-15-12)20(21)22/h6-8H,2-5H2,1H3,(H,15,16).
What are the key properties of 3-bromo-5-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridin-2-amine?
3-bromo-5-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridin-2-amine has a molecular weight of 367.21 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridin-2-amine is sourced from PubChem (CID 133374494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).