4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid

C15H15FN4O4 — CID 119216529

IUPAC4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCOCC2C(=O)O)nnn1-c1ccc(F)cc1
InChIInChI=1S/C15H15FN4O4/c1-9-13(14(21)19-6-7-24-8-12(19)15(22)23)17-18-20(9)11-4-2-10(16)3-5-11/h2-5,12H,6-8H2,1H3,(H,22,23)
InChIKeyRBDZEQVYVUNCDC-UHFFFAOYSA-N
MW334.31 g/mol
LogP0.64
Rot. Bonds3

About 4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid

4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid (PubChem CID 119216529) has the molecular formula C15H15FN4O4 and a molecular weight of 334.31 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid
PubChem CID119216529
Molecular FormulaC15H15FN4O4
Molecular Weight334.31 g/mol
Exact Mass334.11
IUPAC Name4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCOCC2C(=O)O)nnn1-c1ccc(F)cc1
InChIInChI=1S/C15H15FN4O4/c1-9-13(14(21)19-6-7-24-8-12(19)15(22)23)17-18-20(9)11-4-2-10(16)3-5-11/h2-5,12H,6-8H2,1H3,(H,22,23)
InChIKeyRBDZEQVYVUNCDC-UHFFFAOYSA-N
XLogP0.64
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid (CID 119216529) is 4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid is Cc1c(C(=O)N2CCOCC2C(=O)O)nnn1-c1ccc(F)cc1.
What is the InChIKey of 4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid?
The InChIKey is RBDZEQVYVUNCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O4/c1-9-13(14(21)19-6-7-24-8-12(19)15(22)23)17-18-20(9)11-4-2-10(16)3-5-11/h2-5,12H,6-8H2,1H3,(H,22,23).
What are the key properties of 4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid?
4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid has a molecular weight of 334.31 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 119216529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).