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

C15H14ClFN4O4 — CID 119216266

IUPAC4-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCOCC2C(=O)O)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H14ClFN4O4/c1-8-13(14(22)20-4-5-25-7-12(20)15(23)24)18-19-21(8)9-2-3-11(17)10(16)6-9/h2-3,6,12H,4-5,7H2,1H3,(H,23,24)
InChIKeyJJVDISXHNBWEIS-UHFFFAOYSA-N
MW368.75 g/mol
LogP1.29
Rot. Bonds3

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

4-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid (PubChem CID 119216266) has the molecular formula C15H14ClFN4O4 and a molecular weight of 368.75 g/mol. Its IUPAC name is 4-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid
PubChem CID119216266
Molecular FormulaC15H14ClFN4O4
Molecular Weight368.75 g/mol
Exact Mass368.07
IUPAC Name4-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCOCC2C(=O)O)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H14ClFN4O4/c1-8-13(14(22)20-4-5-25-7-12(20)15(23)24)18-19-21(8)9-2-3-11(17)10(16)6-9/h2-3,6,12H,4-5,7H2,1H3,(H,23,24)
InChIKeyJJVDISXHNBWEIS-UHFFFAOYSA-N
XLogP1.29
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.75
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid (CID 119216266) is 4-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid is Cc1c(C(=O)N2CCOCC2C(=O)O)nnn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid?
The InChIKey is JJVDISXHNBWEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN4O4/c1-8-13(14(22)20-4-5-25-7-12(20)15(23)24)18-19-21(8)9-2-3-11(17)10(16)6-9/h2-3,6,12H,4-5,7H2,1H3,(H,23,24).
What are the key properties of 4-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid?
4-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid has a molecular weight of 368.75 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 119216266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).