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

C14H14N4O4 — CID 119357981

IUPAC4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccc(-n3cnnc3)cc2)CCO1
InChIInChI=1S/C14H14N4O4/c19-13(17-5-6-22-12(7-17)14(20)21)10-1-3-11(4-2-10)18-8-15-16-9-18/h1-4,8-9,12H,5-7H2,(H,20,21)
InChIKeyXLPGNLVMYODXTF-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.19
Rot. Bonds3

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

4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholine-2-carboxylic acid (PubChem CID 119357981) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is 4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholine-2-carboxylic acid
PubChem CID119357981
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccc(-n3cnnc3)cc2)CCO1
InChIInChI=1S/C14H14N4O4/c19-13(17-5-6-22-12(7-17)14(20)21)10-1-3-11(4-2-10)18-8-15-16-9-18/h1-4,8-9,12H,5-7H2,(H,20,21)
InChIKeyXLPGNLVMYODXTF-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)-1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 125134650
[(2S)-2-tert-butylmorpholin-4-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 100739577
(2R)-4-[4-(4-methylpyrazol-1-yl)benzoyl]morpholine-2-carboxylic acid
CID 129415319
4-[4-(2-oxopiperidin-1-yl)benzoyl]morpholine-2-carboxylic acid
CID 126793187
4-(4-piperidin-1-ylsulfonylbenzoyl)morpholine-2-carboxylic acid
CID 119238696
morpholin-4-yl-[(3S)-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl]methanone
CID 124568573
4-[4-(trifluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid
CID 126795264
(2S)-4-[6-(azepan-1-yl)pyridine-3-carbonyl]morpholine-2-carboxylic acid
CID 125120657
4-[4-(difluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid
CID 119358136
4-(1-phenyl-1,2,4-triazole-3-carbonyl)morpholine-2-carboxylic acid
CID 120526060
4-[4-(ethylsulfanylmethyl)benzoyl]morpholine-2-carboxylic acid
CID 119238723
[(3S)-3-methylpiperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 124693440

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholine-2-carboxylic acid (CID 119357981) is 4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholine-2-carboxylic acid is O=C(O)C1CN(C(=O)c2ccc(-n3cnnc3)cc2)CCO1.
What is the InChIKey of 4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholine-2-carboxylic acid?
The InChIKey is XLPGNLVMYODXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c19-13(17-5-6-22-12(7-17)14(20)21)10-1-3-11(4-2-10)18-8-15-16-9-18/h1-4,8-9,12H,5-7H2,(H,20,21).
What are the key properties of 4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholine-2-carboxylic acid?
4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholine-2-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-4-yl)benzoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 119357981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).