4-[[[4-(1,2,4-triazol-4-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid

C16H18N4O4 — CID 120542872

IUPAC4-[[[4-(1,2,4-triazol-4-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1ccc(-n2cnnc2)cc1
InChIInChI=1S/C16H18N4O4/c21-14(17-9-16(15(22)23)5-7-24-8-6-16)12-1-3-13(4-2-12)20-10-18-19-11-20/h1-4,10-11H,5-9H2,(H,17,21)(H,22,23)
InChIKeySHVZETKGRNRYOI-UHFFFAOYSA-N
MW330.34 g/mol
LogP0.88
Rot. Bonds5

About 4-[[[4-(1,2,4-triazol-4-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid

4-[[[4-(1,2,4-triazol-4-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542872) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-[[[4-(1,2,4-triazol-4-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-(1,2,4-triazol-4-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120542872
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name4-[[[4-(1,2,4-triazol-4-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1ccc(-n2cnnc2)cc1
InChIInChI=1S/C16H18N4O4/c21-14(17-9-16(15(22)23)5-7-24-8-6-16)12-1-3-13(4-2-12)20-10-18-19-11-20/h1-4,10-11H,5-9H2,(H,17,21)(H,22,23)
InChIKeySHVZETKGRNRYOI-UHFFFAOYSA-N
XLogP0.88
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[[4-(1,2,4-triazol-4-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid with MolForge

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Related Compounds

1-[[(4-morpholin-4-ylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544308
4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 107728193
4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438410
4-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542668
4-[[[4-(phenoxymethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120541584
4-[[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542733
4-[[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541739
4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438418
4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 106703986
4-[[(4-amino-3-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115439858
4-[(1H-indole-5-carbonylamino)methyl]oxane-4-carboxylic acid
CID 120542937
4-[[(3-benzamido-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120542791

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(1,2,4-triazol-4-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[4-(1,2,4-triazol-4-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid (CID 120542872) is 4-[[[4-(1,2,4-triazol-4-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[4-(1,2,4-triazol-4-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[4-(1,2,4-triazol-4-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)c1ccc(-n2cnnc2)cc1.
What is the InChIKey of 4-[[[4-(1,2,4-triazol-4-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is SHVZETKGRNRYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c21-14(17-9-16(15(22)23)5-7-24-8-6-16)12-1-3-13(4-2-12)20-10-18-19-11-20/h1-4,10-11H,5-9H2,(H,17,21)(H,22,23).
What are the key properties of 4-[[[4-(1,2,4-triazol-4-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[4-(1,2,4-triazol-4-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 330.34 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(1,2,4-triazol-4-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).