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

C14H17BrN6O2 — CID 71905749

IUPAC3-bromo-5-nitro-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyridin-2-amine
SMILESO=[N+]([O-])c1cnc(NCCCc2nnc3n2CCCC3)c(Br)c1
InChIInChI=1S/C14H17BrN6O2/c15-11-8-10(21(22)23)9-17-14(11)16-6-3-5-13-19-18-12-4-1-2-7-20(12)13/h8-9H,1-7H2,(H,16,17)
InChIKeyDXYPKLXHSCNKLU-UHFFFAOYSA-N
MW381.23 g/mol
LogP2.72
Rot. Bonds6

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

3-bromo-5-nitro-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyridin-2-amine (PubChem CID 71905749) has the molecular formula C14H17BrN6O2 and a molecular weight of 381.23 g/mol. Its IUPAC name is 3-bromo-5-nitro-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyridin-2-amine.

Molecular Properties

Compound Name3-bromo-5-nitro-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyridin-2-amine
PubChem CID71905749
Molecular FormulaC14H17BrN6O2
Molecular Weight381.23 g/mol
Exact Mass380.06
IUPAC Name3-bromo-5-nitro-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyridin-2-amine
SMILESO=[N+]([O-])c1cnc(NCCCc2nnc3n2CCCC3)c(Br)c1
InChIInChI=1S/C14H17BrN6O2/c15-11-8-10(21(22)23)9-17-14(11)16-6-3-5-13-19-18-12-4-1-2-7-20(12)13/h8-9H,1-7H2,(H,16,17)
InChIKeyDXYPKLXHSCNKLU-UHFFFAOYSA-N
XLogP2.72
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyridin-2-amine?
The IUPAC name of 3-bromo-5-nitro-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyridin-2-amine (CID 71905749) is 3-bromo-5-nitro-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyridin-2-amine.
What is the SMILES notation for 3-bromo-5-nitro-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyridin-2-amine?
The canonical SMILES for 3-bromo-5-nitro-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyridin-2-amine is O=[N+]([O-])c1cnc(NCCCc2nnc3n2CCCC3)c(Br)c1.
What is the InChIKey of 3-bromo-5-nitro-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyridin-2-amine?
The InChIKey is DXYPKLXHSCNKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN6O2/c15-11-8-10(21(22)23)9-17-14(11)16-6-3-5-13-19-18-12-4-1-2-7-20(12)13/h8-9H,1-7H2,(H,16,17).
What are the key properties of 3-bromo-5-nitro-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyridin-2-amine?
3-bromo-5-nitro-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyridin-2-amine has a molecular weight of 381.23 g/mol, XLogP of 2.72, 6 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-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyridin-2-amine is sourced from PubChem (CID 71905749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).