2-[4-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]morpholin-2-yl]acetic acid

C17H20N4O4 — CID 119248829

IUPAC2-[4-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]morpholin-2-yl]acetic acid
SMILESCc1ccc(-n2nnc(C(=O)N3CCOC(CC(=O)O)C3)c2C)cc1
InChIInChI=1S/C17H20N4O4/c1-11-3-5-13(6-4-11)21-12(2)16(18-19-21)17(24)20-7-8-25-14(10-20)9-15(22)23/h3-6,14H,7-10H2,1-2H3,(H,22,23)
InChIKeyRFSBTJRMJIWNIO-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.20
Rot. Bonds4

About 2-[4-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]morpholin-2-yl]acetic acid

2-[4-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]morpholin-2-yl]acetic acid (PubChem CID 119248829) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[4-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]morpholin-2-yl]acetic acid
PubChem CID119248829
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name2-[4-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]morpholin-2-yl]acetic acid
SMILESCc1ccc(-n2nnc(C(=O)N3CCOC(CC(=O)O)C3)c2C)cc1
InChIInChI=1S/C17H20N4O4/c1-11-3-5-13(6-4-11)21-12(2)16(18-19-21)17(24)20-7-8-25-14(10-20)9-15(22)23/h3-6,14H,7-10H2,1-2H3,(H,22,23)
InChIKeyRFSBTJRMJIWNIO-UHFFFAOYSA-N
XLogP1.20
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R)-4-[2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]acetyl]morpholin-2-yl]acetic acid
CID 125151906
2-[(2R)-4-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]morpholin-2-yl]acetic acid
CID 125132186
2-[(2S)-4-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid
CID 124698603
2-[(2R)-4-(5-methyl-1-phenylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid
CID 124697804
[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[2-[2-(dimethylamino)ethyl]morpholin-4-yl]methanone
CID 167967248
2-[4-(2,5-dimethyl-1,3-thiazole-4-carbonyl)morpholin-2-yl]acetic acid
CID 120527656
2-[4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]morpholin-2-yl]acetic acid
CID 119248759
2-[4-(3-hydroxypyridine-2-carbonyl)morpholin-2-yl]acetic acid
CID 66421765
2-[4-(3,4-dimethylbenzoyl)morpholin-2-yl]acetic acid
CID 66433602
2-[4-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid
CID 119248444
2-[4-(3-ethyl-6-methylpyridazine-4-carbonyl)morpholin-2-yl]acetic acid
CID 104669797
(3R)-1-[5-methyl-1-(4-phenylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124697850

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]morpholin-2-yl]acetic acid (CID 119248829) is 2-[4-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]morpholin-2-yl]acetic acid is Cc1ccc(-n2nnc(C(=O)N3CCOC(CC(=O)O)C3)c2C)cc1.
What is the InChIKey of 2-[4-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]morpholin-2-yl]acetic acid?
The InChIKey is RFSBTJRMJIWNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-11-3-5-13(6-4-11)21-12(2)16(18-19-21)17(24)20-7-8-25-14(10-20)9-15(22)23/h3-6,14H,7-10H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]morpholin-2-yl]acetic acid?
2-[4-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]morpholin-2-yl]acetic acid has a molecular weight of 344.37 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 119248829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).