1-[1-(6-methoxy-3-pyridinyl)-5-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]azetidine-2-carboxylic acid

C20H19N5O4 — CID 23110136

IUPAC1-[1-(6-methoxy-3-pyridinyl)-5-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]azetidine-2-carboxylic acid
SMILESCOc1ccc(-n2nc(C(=O)N3CCC3C(=O)O)nc2-c2ccc(C)cc2)cn1
InChIInChI=1S/C20H19N5O4/c1-12-3-5-13(6-4-12)18-22-17(19(26)24-10-9-15(24)20(27)28)23-25(18)14-7-8-16(29-2)21-11-14/h3-8,11,15H,9-10H2,1-2H3,(H,27,28)
InChIKeyFLTQFDQIXNHKOC-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.95
Rot. Bonds5

About 1-[1-(6-methoxy-3-pyridinyl)-5-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]azetidine-2-carboxylic acid

1-[1-(6-methoxy-3-pyridinyl)-5-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]azetidine-2-carboxylic acid (PubChem CID 23110136) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is 1-[1-(6-methoxy-3-pyridinyl)-5-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(6-methoxy-3-pyridinyl)-5-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]azetidine-2-carboxylic acid
PubChem CID23110136
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name1-[1-(6-methoxy-3-pyridinyl)-5-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]azetidine-2-carboxylic acid
SMILESCOc1ccc(-n2nc(C(=O)N3CCC3C(=O)O)nc2-c2ccc(C)cc2)cn1
InChIInChI=1S/C20H19N5O4/c1-12-3-5-13(6-4-12)18-22-17(19(26)24-10-9-15(24)20(27)28)23-25(18)14-7-8-16(29-2)21-11-14/h3-8,11,15H,9-10H2,1-2H3,(H,27,28)
InChIKeyFLTQFDQIXNHKOC-UHFFFAOYSA-N
XLogP1.95
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[1-(6-methoxy-3-pyridinyl)-5-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]azetidine-2-carboxylic acid with MolForge

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Related Compounds

[5-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 23110237
[5-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 23110200
(4-methoxypiperidin-1-yl)-[1-(6-methoxy-3-pyridinyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methanone
CID 23110234
1-[1-(6-methoxy-3-pyridinyl)-5-phenylpyrazole-3-carbonyl]piperidine-2-carboxylic acid
CID 23090254
1-(6-methoxy-3-pyridinyl)-5-pyridin-2-yl-1,2,4-triazole-3-carboxylic acid
CID 23110149
(2R)-1-(6-methoxypyridine-3-carbonyl)piperidine-2-carboxylic acid
CID 79034423
4-[1-(6-methoxy-3-pyridinyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbonyl]-1-methylpiperazin-2-one
CID 59728894
[1-(6-methoxy-3-pyridinyl)-5-(4-methylphenyl)pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 23090599
[1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
CID 17052372
(2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid
CID 97274526
1-(6-methoxypyridine-3-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106741779
1-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]piperidine-4-carboxamide
CID 17052419

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-methoxy-3-pyridinyl)-5-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]azetidine-2-carboxylic acid?
The IUPAC name of 1-[1-(6-methoxy-3-pyridinyl)-5-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]azetidine-2-carboxylic acid (CID 23110136) is 1-[1-(6-methoxy-3-pyridinyl)-5-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]azetidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(6-methoxy-3-pyridinyl)-5-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]azetidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(6-methoxy-3-pyridinyl)-5-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]azetidine-2-carboxylic acid is COc1ccc(-n2nc(C(=O)N3CCC3C(=O)O)nc2-c2ccc(C)cc2)cn1.
What is the InChIKey of 1-[1-(6-methoxy-3-pyridinyl)-5-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]azetidine-2-carboxylic acid?
The InChIKey is FLTQFDQIXNHKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-12-3-5-13(6-4-12)18-22-17(19(26)24-10-9-15(24)20(27)28)23-25(18)14-7-8-16(29-2)21-11-14/h3-8,11,15H,9-10H2,1-2H3,(H,27,28).
What are the key properties of 1-[1-(6-methoxy-3-pyridinyl)-5-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]azetidine-2-carboxylic acid?
1-[1-(6-methoxy-3-pyridinyl)-5-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]azetidine-2-carboxylic acid has a molecular weight of 393.40 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-methoxy-3-pyridinyl)-5-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 23110136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).