3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]pyridine-4-carboxylic acid

C11H12N4O3 — CID 81445898

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]pyridine-4-carboxylic acid
SMILESCc1nnc(COc2cnccc2C(=O)O)n1C
InChIInChI=1S/C11H12N4O3/c1-7-13-14-10(15(7)2)6-18-9-5-12-4-3-8(9)11(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyYXWMWPKTUIBSKB-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.80
Rot. Bonds4

About 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]pyridine-4-carboxylic acid

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]pyridine-4-carboxylic acid (PubChem CID 81445898) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]pyridine-4-carboxylic acid
PubChem CID81445898
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]pyridine-4-carboxylic acid
SMILESCc1nnc(COc2cnccc2C(=O)O)n1C
InChIInChI=1S/C11H12N4O3/c1-7-13-14-10(15(7)2)6-18-9-5-12-4-3-8(9)11(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyYXWMWPKTUIBSKB-UHFFFAOYSA-N
XLogP0.80
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorobenzoic acid
CID 113281400
5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 43524871
3-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]pyridine-4-carboxylic acid
CID 81445652
3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 61391227
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-ethoxybenzoic acid
CID 43524865
3-[(3-propylimidazol-4-yl)methoxy]pyridine-4-carboxylic acid
CID 81445560
3-[(4-tert-butylphenyl)methoxy]pyridine-4-carboxylic acid
CID 81439619
3-(3-ethoxypropoxy)pyridine-4-carboxylic acid
CID 81446404
3-[(4-bromophenyl)methoxy]pyridine-4-carboxylic acid
CID 81446238
3-(4-methoxybutoxy)pyridine-4-carboxylic acid
CID 104646814
3-[(2-ethoxyphenyl)methoxy]pyridine-4-carboxylic acid
CID 81445971
tert-butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoate
CID 86801576

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]pyridine-4-carboxylic acid?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]pyridine-4-carboxylic acid (CID 81445898) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]pyridine-4-carboxylic acid is Cc1nnc(COc2cnccc2C(=O)O)n1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]pyridine-4-carboxylic acid?
The InChIKey is YXWMWPKTUIBSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-7-13-14-10(15(7)2)6-18-9-5-12-4-3-8(9)11(16)17/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]pyridine-4-carboxylic acid?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]pyridine-4-carboxylic acid has a molecular weight of 248.24 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]pyridine-4-carboxylic acid is sourced from PubChem (CID 81445898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).