2-[1-[4-[2-(diethylamino)ethoxy]phenyl]triazol-4-yl]acetic acid

C16H22N4O3 — CID 130228631

IUPAC2-[1-[4-[2-(diethylamino)ethoxy]phenyl]triazol-4-yl]acetic acid
SMILESCCN(CC)CCOc1ccc(-n2cc(CC(=O)O)nn2)cc1
InChIInChI=1S/C16H22N4O3/c1-3-19(4-2)9-10-23-15-7-5-14(6-8-15)20-12-13(17-18-20)11-16(21)22/h5-8,12H,3-4,9-11H2,1-2H3,(H,21,22)
InChIKeyFEJGLSZKFKXXKG-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.62
Rot. Bonds9

About 2-[1-[4-[2-(diethylamino)ethoxy]phenyl]triazol-4-yl]acetic acid

2-[1-[4-[2-(diethylamino)ethoxy]phenyl]triazol-4-yl]acetic acid (PubChem CID 130228631) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[1-[4-[2-(diethylamino)ethoxy]phenyl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[2-(diethylamino)ethoxy]phenyl]triazol-4-yl]acetic acid
PubChem CID130228631
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name2-[1-[4-[2-(diethylamino)ethoxy]phenyl]triazol-4-yl]acetic acid
SMILESCCN(CC)CCOc1ccc(-n2cc(CC(=O)O)nn2)cc1
InChIInChI=1S/C16H22N4O3/c1-3-19(4-2)9-10-23-15-7-5-14(6-8-15)20-12-13(17-18-20)11-16(21)22/h5-8,12H,3-4,9-11H2,1-2H3,(H,21,22)
InChIKeyFEJGLSZKFKXXKG-UHFFFAOYSA-N
XLogP1.62
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl]methanol
CID 49803437
1-(4-methoxyphenyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 10513054
1-[[1-[4-(2-Fluoroethoxy)phenyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine
CID 72545011
1-[[1-[4-(3-Fluoropropoxy)phenyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine
CID 72545238
[1-(2-methoxyphenyl)-1H-1,2,3-triazol-4-yl]methanol
CID 594728
1-(4-Methoxyphenyl)-4-(phenoxymethyl)triazole
CID 44454639
[1-(4-ethoxyphenyl)-1H-1,2,3-triazol-4-yl]methanol
CID 56828287
2-[1-(4-Methoxyphenyl)triazol-4-yl]propan-2-ol
CID 58350883
[1-(4-Methoxyphenyl)triazol-4-yl]methyl acetate
CID 11413946
4-(Diethoxymethyl)-1-(4-methoxyphenyl)triazole
CID 44454583
ethyl 1-(4-ethoxyphenyl)-1H-1,2,3-triazole-4-carboxylate
CID 52044588
4-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]phenol
CID 53317012

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-(diethylamino)ethoxy]phenyl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[2-(diethylamino)ethoxy]phenyl]triazol-4-yl]acetic acid (CID 130228631) is 2-[1-[4-[2-(diethylamino)ethoxy]phenyl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[2-(diethylamino)ethoxy]phenyl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[2-(diethylamino)ethoxy]phenyl]triazol-4-yl]acetic acid is CCN(CC)CCOc1ccc(-n2cc(CC(=O)O)nn2)cc1.
What is the InChIKey of 2-[1-[4-[2-(diethylamino)ethoxy]phenyl]triazol-4-yl]acetic acid?
The InChIKey is FEJGLSZKFKXXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-3-19(4-2)9-10-23-15-7-5-14(6-8-15)20-12-13(17-18-20)11-16(21)22/h5-8,12H,3-4,9-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[1-[4-[2-(diethylamino)ethoxy]phenyl]triazol-4-yl]acetic acid?
2-[1-[4-[2-(diethylamino)ethoxy]phenyl]triazol-4-yl]acetic acid has a molecular weight of 318.38 g/mol, XLogP of 1.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-(diethylamino)ethoxy]phenyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 130228631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).