2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoic acid

C19H20BrN5O4 — CID 138459239

IUPAC2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(OCCCCn2cnnc2-c2cccc(N)n2)cc1Br
InChIInChI=1S/C19H20BrN5O4/c1-28-16-9-12(19(26)27)15(10-13(16)20)29-8-3-2-7-25-11-22-24-18(25)14-5-4-6-17(21)23-14/h4-6,9-11H,2-3,7-8H2,1H3,(H2,21,23)(H,26,27)
InChIKeyYFXCSFYAVVLLDK-UHFFFAOYSA-N
MW462.30 g/mol
LogP3.25
Rot. Bonds9

About 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoic acid

2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoic acid (PubChem CID 138459239) has the molecular formula C19H20BrN5O4 and a molecular weight of 462.30 g/mol. Its IUPAC name is 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoic acid
PubChem CID138459239
Molecular FormulaC19H20BrN5O4
Molecular Weight462.30 g/mol
Exact Mass461.07
IUPAC Name2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(OCCCCn2cnnc2-c2cccc(N)n2)cc1Br
InChIInChI=1S/C19H20BrN5O4/c1-28-16-9-12(19(26)27)15(10-13(16)20)29-8-3-2-7-25-11-22-24-18(25)14-5-4-6-17(21)23-14/h4-6,9-11H,2-3,7-8H2,1H3,(H2,21,23)(H,26,27)
InChIKeyYFXCSFYAVVLLDK-UHFFFAOYSA-N
XLogP3.25
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 53.25
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]butoxy]-4-bromo-5-methoxybenzoic acid?
The IUPAC name of 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoic acid (CID 138459239) is 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoic acid.
What is the SMILES notation for 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoic acid?
The canonical SMILES for 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoic acid is COc1cc(C(=O)O)c(OCCCCn2cnnc2-c2cccc(N)n2)cc1Br.
What is the InChIKey of 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoic acid?
The InChIKey is YFXCSFYAVVLLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O4/c1-28-16-9-12(19(26)27)15(10-13(16)20)29-8-3-2-7-25-11-22-24-18(25)14-5-4-6-17(21)23-14/h4-6,9-11H,2-3,7-8H2,1H3,(H2,21,23)(H,26,27).
What are the key properties of 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoic acid?
2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoic acid has a molecular weight of 462.30 g/mol, XLogP of 3.25, 9 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]butoxy]-4-bromo-5-methoxybenzoic acid is sourced from PubChem (CID 138459239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).