4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]morpholine-3-carboxylic acid

C15H15N5O6 — CID 119216974

IUPAC4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]morpholine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCOCC2C(=O)O)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H15N5O6/c1-9-13(14(21)18-5-6-26-8-12(18)15(22)23)16-17-19(9)10-3-2-4-11(7-10)20(24)25/h2-4,7,12H,5-6,8H2,1H3,(H,22,23)
InChIKeyICSDTZWMYVHZJT-UHFFFAOYSA-N
MW361.31 g/mol
LogP0.41
Rot. Bonds4

About 4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]morpholine-3-carboxylic acid

4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]morpholine-3-carboxylic acid (PubChem CID 119216974) has the molecular formula C15H15N5O6 and a molecular weight of 361.31 g/mol. Its IUPAC name is 4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]morpholine-3-carboxylic acid
PubChem CID119216974
Molecular FormulaC15H15N5O6
Molecular Weight361.31 g/mol
Exact Mass361.10
IUPAC Name4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]morpholine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCOCC2C(=O)O)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H15N5O6/c1-9-13(14(21)18-5-6-26-8-12(18)15(22)23)16-17-19(9)10-3-2-4-11(7-10)20(24)25/h2-4,7,12H,5-6,8H2,1H3,(H,22,23)
InChIKeyICSDTZWMYVHZJT-UHFFFAOYSA-N
XLogP0.41
TPSA140.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]morpholine-3-carboxylic acid (CID 119216974) is 4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]morpholine-3-carboxylic acid is Cc1c(C(=O)N2CCOCC2C(=O)O)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]morpholine-3-carboxylic acid?
The InChIKey is ICSDTZWMYVHZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O6/c1-9-13(14(21)18-5-6-26-8-12(18)15(22)23)16-17-19(9)10-3-2-4-11(7-10)20(24)25/h2-4,7,12H,5-6,8H2,1H3,(H,22,23).
What are the key properties of 4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]morpholine-3-carboxylic acid?
4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]morpholine-3-carboxylic acid has a molecular weight of 361.31 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 119216974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).