methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]pyridine-3-carboxylate

C20H21BrN6O4 — CID 146381507

IUPACmethyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1OCCCC(C)n1cnnc1-c1cccc(NC=O)n1
InChIInChI=1S/C20H21BrN6O4/c1-13(5-4-8-31-19-15(20(29)30-2)9-14(21)10-22-19)27-11-24-26-18(27)16-6-3-7-17(25-16)23-12-28/h3,6-7,9-13H,4-5,8H2,1-2H3,(H,23,25,28)
InChIKeyBAJQNEOQJQOBLQ-UHFFFAOYSA-N
MW489.33 g/mol
LogP3.27
Rot. Bonds10

About methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]pyridine-3-carboxylate

methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]pyridine-3-carboxylate (PubChem CID 146381507) has the molecular formula C20H21BrN6O4 and a molecular weight of 489.33 g/mol. Its IUPAC name is methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]pyridine-3-carboxylate
PubChem CID146381507
Molecular FormulaC20H21BrN6O4
Molecular Weight489.33 g/mol
Exact Mass488.08
IUPAC Namemethyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1OCCCC(C)n1cnnc1-c1cccc(NC=O)n1
InChIInChI=1S/C20H21BrN6O4/c1-13(5-4-8-31-19-15(20(29)30-2)9-14(21)10-22-19)27-11-24-26-18(27)16-6-3-7-17(25-16)23-12-28/h3,6-7,9-13H,4-5,8H2,1-2H3,(H,23,25,28)
InChIKeyBAJQNEOQJQOBLQ-UHFFFAOYSA-N
XLogP3.27
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.33
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]pyridine-3-carboxylate (CID 146381507) is methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1OCCCC(C)n1cnnc1-c1cccc(NC=O)n1.
What is the InChIKey of methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]pyridine-3-carboxylate?
The InChIKey is BAJQNEOQJQOBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN6O4/c1-13(5-4-8-31-19-15(20(29)30-2)9-14(21)10-22-19)27-11-24-26-18(27)16-6-3-7-17(25-16)23-12-28/h3,6-7,9-13H,4-5,8H2,1-2H3,(H,23,25,28).
What are the key properties of methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]pyridine-3-carboxylate?
methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]pyridine-3-carboxylate has a molecular weight of 489.33 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[4-[3-(6-formamido-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]pyridine-3-carboxylate is sourced from PubChem (CID 146381507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).