1-[3-[[2-methoxy-2-(oxolan-3-yl)acetyl]amino]phenyl]triazole-4-carboxylic acid

C16H18N4O5 — CID 139020454

IUPAC1-[3-[[2-methoxy-2-(oxolan-3-yl)acetyl]amino]phenyl]triazole-4-carboxylic acid
SMILESCOC(C(=O)Nc1cccc(-n2cc(C(=O)O)nn2)c1)C1CCOC1
InChIInChI=1S/C16H18N4O5/c1-24-14(10-5-6-25-9-10)15(21)17-11-3-2-4-12(7-11)20-8-13(16(22)23)18-19-20/h2-4,7-8,10,14H,5-6,9H2,1H3,(H,17,21)(H,22,23)
InChIKeyCAOSPRNWXNJJCH-UHFFFAOYSA-N
MW346.34 g/mol
LogP0.96
Rot. Bonds6

About 1-[3-[[2-methoxy-2-(oxolan-3-yl)acetyl]amino]phenyl]triazole-4-carboxylic acid

1-[3-[[2-methoxy-2-(oxolan-3-yl)acetyl]amino]phenyl]triazole-4-carboxylic acid (PubChem CID 139020454) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is 1-[3-[[2-methoxy-2-(oxolan-3-yl)acetyl]amino]phenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[2-methoxy-2-(oxolan-3-yl)acetyl]amino]phenyl]triazole-4-carboxylic acid
PubChem CID139020454
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Name1-[3-[[2-methoxy-2-(oxolan-3-yl)acetyl]amino]phenyl]triazole-4-carboxylic acid
SMILESCOC(C(=O)Nc1cccc(-n2cc(C(=O)O)nn2)c1)C1CCOC1
InChIInChI=1S/C16H18N4O5/c1-24-14(10-5-6-25-9-10)15(21)17-11-3-2-4-12(7-11)20-8-13(16(22)23)18-19-20/h2-4,7-8,10,14H,5-6,9H2,1H3,(H,17,21)(H,22,23)
InChIKeyCAOSPRNWXNJJCH-UHFFFAOYSA-N
XLogP0.96
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(spiro[2.2]pentane-2-carbonylamino)phenyl]triazole-4-carboxylic acid
CID 122108879
methyl 1-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]triazole-4-carboxylate
CID 119051518
2-amino-2-(oxan-4-yl)-N-[3-(tetrazol-1-yl)phenyl]acetamide
CID 120784046
3-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid
CID 71942422
1-[(3S,5S)-5-[(3-pyrazol-1-ylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid;hydrochloride
CID 154912856
2-[(3S)-4-[1-(3-methylphenyl)triazole-4-carbonyl]morpholin-3-yl]acetic acid
CID 129469806
2-amino-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]-2-(oxan-4-yl)acetamide
CID 120793438
(3S)-N-[(2S)-1-oxo-1-(3-pyrrolidin-1-ylanilino)propan-2-yl]oxolane-3-carboxamide
CID 124591800
1-(3-methylphenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]triazole-4-carboxamide
CID 71880566
1-(4-chlorophenyl)-N-(3-pyrazol-1-ylphenyl)triazole-4-carboxamide
CID 47045295
2-amino-2-(oxan-4-yl)-N-(1-phenylpyrazol-4-yl)acetamide
CID 120790126
2-[1-(oxolan-3-yl)ethylamino]-N-phenylpropanamide
CID 115660016

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-methoxy-2-(oxolan-3-yl)acetyl]amino]phenyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[3-[[2-methoxy-2-(oxolan-3-yl)acetyl]amino]phenyl]triazole-4-carboxylic acid (CID 139020454) is 1-[3-[[2-methoxy-2-(oxolan-3-yl)acetyl]amino]phenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[[2-methoxy-2-(oxolan-3-yl)acetyl]amino]phenyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[[2-methoxy-2-(oxolan-3-yl)acetyl]amino]phenyl]triazole-4-carboxylic acid is COC(C(=O)Nc1cccc(-n2cc(C(=O)O)nn2)c1)C1CCOC1.
What is the InChIKey of 1-[3-[[2-methoxy-2-(oxolan-3-yl)acetyl]amino]phenyl]triazole-4-carboxylic acid?
The InChIKey is CAOSPRNWXNJJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5/c1-24-14(10-5-6-25-9-10)15(21)17-11-3-2-4-12(7-11)20-8-13(16(22)23)18-19-20/h2-4,7-8,10,14H,5-6,9H2,1H3,(H,17,21)(H,22,23).
What are the key properties of 1-[3-[[2-methoxy-2-(oxolan-3-yl)acetyl]amino]phenyl]triazole-4-carboxylic acid?
1-[3-[[2-methoxy-2-(oxolan-3-yl)acetyl]amino]phenyl]triazole-4-carboxylic acid has a molecular weight of 346.34 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-methoxy-2-(oxolan-3-yl)acetyl]amino]phenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 139020454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).