3-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propanoylamino]ethoxy]benzoic acid

C15H18N4O4 — CID 122568183

IUPAC3-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propanoylamino]ethoxy]benzoic acid
SMILESCn1cnnc1CCC(=O)NCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C15H18N4O4/c1-19-10-17-18-13(19)5-6-14(20)16-7-8-23-12-4-2-3-11(9-12)15(21)22/h2-4,9-10H,5-8H2,1H3,(H,16,20)(H,21,22)
InChIKeyXUZXQRZEWOCBAY-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.64
Rot. Bonds8

About 3-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propanoylamino]ethoxy]benzoic acid

3-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propanoylamino]ethoxy]benzoic acid (PubChem CID 122568183) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 3-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propanoylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propanoylamino]ethoxy]benzoic acid
PubChem CID122568183
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name3-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propanoylamino]ethoxy]benzoic acid
SMILESCn1cnnc1CCC(=O)NCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C15H18N4O4/c1-19-10-17-18-13(19)5-6-14(20)16-7-8-23-12-4-2-3-11(9-12)15(21)22/h2-4,9-10H,5-8H2,1H3,(H,16,20)(H,21,22)
InChIKeyXUZXQRZEWOCBAY-UHFFFAOYSA-N
XLogP0.64
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid
CID 103251260
3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid
CID 103263163
N-[2-(diethylamino)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
CID 74245822
3-[4-(methylamino)-4-oxobutoxy]benzoic acid
CID 63891368
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethoxy]benzoic acid
CID 43214917
3-[2-[[2-(3,5-dimethyl-1,1-dioxo-1,2,6-thiadiazin-2-yl)acetyl]amino]ethoxy]benzoic acid
CID 167930854
3-[2-[2-(2-propan-2-ylimidazol-1-yl)propanoylamino]ethoxy]benzoic acid
CID 121498392
3-[2-[[(2R)-1-methylazepane-2-carbonyl]amino]ethoxy]benzoic acid
CID 124755901
3-[2-[2-(1-methylpyrazol-4-yl)ethylamino]ethoxy]benzoic acid
CID 103258287
3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid
CID 98039259
3-[2-[[(2R)-2-ethylsulfanylpropanoyl]amino]ethoxy]benzoic acid
CID 125178578

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propanoylamino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propanoylamino]ethoxy]benzoic acid (CID 122568183) is 3-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propanoylamino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propanoylamino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propanoylamino]ethoxy]benzoic acid is Cn1cnnc1CCC(=O)NCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propanoylamino]ethoxy]benzoic acid?
The InChIKey is XUZXQRZEWOCBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-19-10-17-18-13(19)5-6-14(20)16-7-8-23-12-4-2-3-11(9-12)15(21)22/h2-4,9-10H,5-8H2,1H3,(H,16,20)(H,21,22).
What are the key properties of 3-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propanoylamino]ethoxy]benzoic acid?
3-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propanoylamino]ethoxy]benzoic acid has a molecular weight of 318.33 g/mol, XLogP of 0.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propanoylamino]ethoxy]benzoic acid is sourced from PubChem (CID 122568183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).