ethyl 2-[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]phenoxy]acetate

C20H21N5O4 — CID 166217683

IUPACethyl 2-[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(NC(=O)NC(c2ccccc2)c2ncn[nH]2)c1
InChIInChI=1S/C20H21N5O4/c1-2-28-17(26)12-29-16-10-6-9-15(11-16)23-20(27)24-18(19-21-13-22-25-19)14-7-4-3-5-8-14/h3-11,13,18H,2,12H2,1H3,(H,21,22,25)(H2,23,24,27)
InChIKeyFODLNGWAHZECQS-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.66
Rot. Bonds8

About ethyl 2-[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]phenoxy]acetate

ethyl 2-[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]phenoxy]acetate (PubChem CID 166217683) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is ethyl 2-[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]phenoxy]acetate
PubChem CID166217683
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Nameethyl 2-[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(NC(=O)NC(c2ccccc2)c2ncn[nH]2)c1
InChIInChI=1S/C20H21N5O4/c1-2-28-17(26)12-29-16-10-6-9-15(11-16)23-20(27)24-18(19-21-13-22-25-19)14-7-4-3-5-8-14/h3-11,13,18H,2,12H2,1H3,(H,21,22,25)(H2,23,24,27)
InChIKeyFODLNGWAHZECQS-UHFFFAOYSA-N
XLogP2.66
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]phenoxy]acetate with MolForge

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Related Compounds

ethyl 3-[[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzoyl]amino]benzoate
CID 166355415
ethyl 2-[3-(tert-butylcarbamoylamino)phenoxy]acetate
CID 60970804
1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-3-[phenyl(1H-1,2,4-triazol-5-yl)methyl]urea
CID 166217410
3-butan-2-yloxy-N-[phenyl(1H-1,2,4-triazol-5-yl)methyl]aniline
CID 126805874
1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[3-(2-pyrazol-1-ylethoxy)phenyl]urea
CID 56556695
1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103886618
1-[(1S)-1-phenylethyl]-3-[3-[[2,4,6-triethyl-3,5-bis[[3-[[(1S)-1-phenylethyl]carbamoylamino]phenoxy]methyl]phenyl]methoxy]phenyl]urea
CID 102490935
1-[3-[1-(methylamino)ethyl]phenyl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 106283450
[3-(benzhydrylcarbamoylamino)phenyl] acetate
CID 108865115
ethyl 2-[3-(but-2-ynoylamino)phenoxy]acetate
CID 107991028
ethyl 2-[3-[[ethyl(methyl)carbamoyl]amino]phenoxy]acetate
CID 78917130
ethyl 2-[3-[(2-fluorobenzoyl)amino]phenoxy]acetate
CID 39269783

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]phenoxy]acetate (CID 166217683) is ethyl 2-[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]phenoxy]acetate is CCOC(=O)COc1cccc(NC(=O)NC(c2ccccc2)c2ncn[nH]2)c1.
What is the InChIKey of ethyl 2-[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]phenoxy]acetate?
The InChIKey is FODLNGWAHZECQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-2-28-17(26)12-29-16-10-6-9-15(11-16)23-20(27)24-18(19-21-13-22-25-19)14-7-4-3-5-8-14/h3-11,13,18H,2,12H2,1H3,(H,21,22,25)(H2,23,24,27).
What are the key properties of ethyl 2-[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]phenoxy]acetate?
ethyl 2-[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]phenoxy]acetate has a molecular weight of 395.42 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]phenoxy]acetate is sourced from PubChem (CID 166217683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).