methyl 2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate

C13H16N4O2 — CID 103952914

IUPACmethyl 2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNC(C)c1ncn[nH]1
InChIInChI=1S/C13H16N4O2/c1-9(12-15-8-16-17-12)14-7-10-5-3-4-6-11(10)13(18)19-2/h3-6,8-9,14H,7H2,1-2H3,(H,15,16,17)
InChIKeyNUALWGPVMJXZTG-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.44
Rot. Bonds5

About methyl 2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate

methyl 2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate (PubChem CID 103952914) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is methyl 2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate
PubChem CID103952914
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Namemethyl 2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNC(C)c1ncn[nH]1
InChIInChI=1S/C13H16N4O2/c1-9(12-15-8-16-17-12)14-7-10-5-3-4-6-11(10)13(18)19-2/h3-6,8-9,14H,7H2,1-2H3,(H,15,16,17)
InChIKeyNUALWGPVMJXZTG-UHFFFAOYSA-N
XLogP1.44
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenyl]acetamide
CID 106282108
methyl 2-[(1-phenylethylamino)methyl]benzoate
CID 43755919
methyl 2-[[[(1S)-1-phenylethyl]amino]methyl]benzoate
CID 81351010
methyl 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate
CID 103952901
N-[(2-bromophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103886572
methyl 2-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 115905036
methyl 2-[(5-methylhexan-2-ylamino)methyl]benzoate
CID 43767169
methyl 2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 43778098
methyl 2-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate
CID 61498557
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103952905
4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid
CID 114167925
methyl 2-[(4,4,4-trifluorobutan-2-ylamino)methyl]benzoate
CID 113472107

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate?
The IUPAC name of methyl 2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate (CID 103952914) is methyl 2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate?
The canonical SMILES for methyl 2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate is COC(=O)c1ccccc1CNC(C)c1ncn[nH]1.
What is the InChIKey of methyl 2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate?
The InChIKey is NUALWGPVMJXZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-9(12-15-8-16-17-12)14-7-10-5-3-4-6-11(10)13(18)19-2/h3-6,8-9,14H,7H2,1-2H3,(H,15,16,17).
What are the key properties of methyl 2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate?
methyl 2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate has a molecular weight of 260.30 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate is sourced from PubChem (CID 103952914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).