4-[4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid

C14H14N4O4 — CID 122146530

IUPAC4-[4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid
SMILESO=C(O)C1COCCN1C(=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C14H14N4O4/c19-13(17-5-6-22-7-12(17)14(20)21)10-1-3-11(4-2-10)18-9-15-8-16-18/h1-4,8-9,12H,5-7H2,(H,20,21)
InChIKeyQQUVRNLYMVGPQT-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.19
Rot. Bonds3

About 4-[4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid

4-[4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid (PubChem CID 122146530) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is 4-[4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid
PubChem CID122146530
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name4-[4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid
SMILESO=C(O)C1COCCN1C(=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C14H14N4O4/c19-13(17-5-6-22-7-12(17)14(20)21)10-1-3-11(4-2-10)18-9-15-8-16-18/h1-4,8-9,12H,5-7H2,(H,20,21)
InChIKeyQQUVRNLYMVGPQT-UHFFFAOYSA-N
XLogP0.19
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid
CID 125153726
(3S)-4-(pyridine-4-carbonyl)morpholine-3-carboxylic acid
CID 124513224
2-[4-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196005
(3S)-4-[4-(2-oxoimidazolidin-1-yl)benzoyl]morpholine-3-carboxylic acid
CID 125133029
4-(6-bromopyridine-3-carbonyl)morpholine-3-carboxylic acid
CID 66462467
4-[4-(cyclopropylcarbamoyl)benzoyl]morpholine-3-carboxylic acid
CID 120521870
4-(4-cyclohexylbenzoyl)morpholine-3-carboxylic acid
CID 119216482
4-[4-(pyrazol-1-ylmethyl)benzoyl]morpholine-3-carboxylic acid
CID 119216021
(3R)-4-[4-(methylsulfanylmethyl)benzoyl]morpholine-3-carboxylic acid
CID 124513267
(2-aminopiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride
CID 142638814
4-(3,5-dihydroxybenzoyl)morpholine-3-carboxylic acid
CID 107702659
4-(4-propan-2-ylsulfinylbenzoyl)morpholine-3-carboxylic acid
CID 119216119

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid (CID 122146530) is 4-[4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid is O=C(O)C1COCCN1C(=O)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 4-[4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid?
The InChIKey is QQUVRNLYMVGPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c19-13(17-5-6-22-7-12(17)14(20)21)10-1-3-11(4-2-10)18-9-15-8-16-18/h1-4,8-9,12H,5-7H2,(H,20,21).
What are the key properties of 4-[4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid?
4-[4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid has a molecular weight of 302.29 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 122146530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).