2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-bromopyridine-3-carboxylic acid

C18H19BrN6O3 — CID 146381515

IUPAC2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-bromopyridine-3-carboxylic acid
SMILESCC(CCCOc1ncc(Br)cc1C(=O)O)n1cnnc1-c1cccc(N)n1
InChIInChI=1S/C18H19BrN6O3/c1-11(25-10-22-24-16(25)14-5-2-6-15(20)23-14)4-3-7-28-17-13(18(26)27)8-12(19)9-21-17/h2,5-6,8-11H,3-4,7H2,1H3,(H2,20,23)(H,26,27)
InChIKeyQVLNXBFZNOVHNI-UHFFFAOYSA-N
MW447.29 g/mol
LogP3.20
Rot. Bonds8

About 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-bromopyridine-3-carboxylic acid

2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-bromopyridine-3-carboxylic acid (PubChem CID 146381515) has the molecular formula C18H19BrN6O3 and a molecular weight of 447.29 g/mol. Its IUPAC name is 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-bromopyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-bromopyridine-3-carboxylic acid
PubChem CID146381515
Molecular FormulaC18H19BrN6O3
Molecular Weight447.29 g/mol
Exact Mass446.07
IUPAC Name2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-bromopyridine-3-carboxylic acid
SMILESCC(CCCOc1ncc(Br)cc1C(=O)O)n1cnnc1-c1cccc(N)n1
InChIInChI=1S/C18H19BrN6O3/c1-11(25-10-22-24-16(25)14-5-2-6-15(20)23-14)4-3-7-28-17-13(18(26)27)8-12(19)9-21-17/h2,5-6,8-11H,3-4,7H2,1H3,(H2,20,23)(H,26,27)
InChIKeyQVLNXBFZNOVHNI-UHFFFAOYSA-N
XLogP3.20
TPSA129.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-bromopyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-bromopyridine-3-carboxylic acid (CID 146381515) is 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-bromopyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-bromopyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-bromopyridine-3-carboxylic acid is CC(CCCOc1ncc(Br)cc1C(=O)O)n1cnnc1-c1cccc(N)n1.
What is the InChIKey of 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-bromopyridine-3-carboxylic acid?
The InChIKey is QVLNXBFZNOVHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN6O3/c1-11(25-10-22-24-16(25)14-5-2-6-15(20)23-14)4-3-7-28-17-13(18(26)27)8-12(19)9-21-17/h2,5-6,8-11H,3-4,7H2,1H3,(H2,20,23)(H,26,27).
What are the key properties of 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-bromopyridine-3-carboxylic acid?
2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-bromopyridine-3-carboxylic acid has a molecular weight of 447.29 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-bromopyridine-3-carboxylic acid is sourced from PubChem (CID 146381515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).