2-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]ethylurea

C9H11BrN6O — CID 83112416

IUPAC2-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]ethylurea
SMILESNC(=O)NCCNc1nc2c(Br)cccn2n1
InChIInChI=1S/C9H11BrN6O/c10-6-2-1-5-16-7(6)14-9(15-16)13-4-3-12-8(11)17/h1-2,5H,3-4H2,(H,13,15)(H3,11,12,17)
InChIKeyFLJNPAQLBUPKON-UHFFFAOYSA-N
MW299.13 g/mol
LogP0.57
Rot. Bonds4

About 2-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]ethylurea

2-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]ethylurea (PubChem CID 83112416) has the molecular formula C9H11BrN6O and a molecular weight of 299.13 g/mol. Its IUPAC name is 2-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]ethylurea.

Molecular Properties

Compound Name2-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]ethylurea
PubChem CID83112416
Molecular FormulaC9H11BrN6O
Molecular Weight299.13 g/mol
Exact Mass298.02
IUPAC Name2-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]ethylurea
SMILESNC(=O)NCCNc1nc2c(Br)cccn2n1
InChIInChI=1S/C9H11BrN6O/c10-6-2-1-5-16-7(6)14-9(15-16)13-4-3-12-8(11)17/h1-2,5H,3-4H2,(H,13,15)(H3,11,12,17)
InChIKeyFLJNPAQLBUPKON-UHFFFAOYSA-N
XLogP0.57
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]ethylurea?
The IUPAC name of 2-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]ethylurea (CID 83112416) is 2-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]ethylurea.
What is the SMILES notation for 2-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]ethylurea?
The canonical SMILES for 2-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]ethylurea is NC(=O)NCCNc1nc2c(Br)cccn2n1.
What is the InChIKey of 2-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]ethylurea?
The InChIKey is FLJNPAQLBUPKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN6O/c10-6-2-1-5-16-7(6)14-9(15-16)13-4-3-12-8(11)17/h1-2,5H,3-4H2,(H,13,15)(H3,11,12,17).
What are the key properties of 2-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]ethylurea?
2-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]ethylurea has a molecular weight of 299.13 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]ethylurea is sourced from PubChem (CID 83112416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).