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

C13H16N4O2 — CID 103952901

IUPACmethyl 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(C)c2ncn[nH]2)cc1
InChIInChI=1S/C13H16N4O2/c1-9(12-15-8-16-17-12)14-7-10-3-5-11(6-4-10)13(18)19-2/h3-6,8-9,14H,7H2,1-2H3,(H,15,16,17)
InChIKeyPKRHLLBXHIEHJN-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.44
Rot. Bonds5

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

methyl 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate (PubChem CID 103952901) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is methyl 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate
PubChem CID103952901
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Namemethyl 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(C)c2ncn[nH]2)cc1
InChIInChI=1S/C13H16N4O2/c1-9(12-15-8-16-17-12)14-7-10-3-5-11(6-4-10)13(18)19-2/h3-6,8-9,14H,7H2,1-2H3,(H,15,16,17)
InChIKeyPKRHLLBXHIEHJN-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

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

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Related Compounds

4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid
CID 114167925
methyl 2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate
CID 103952914
methyl 4-[[1-(4-ethylphenyl)ethylamino]methyl]benzoate
CID 119137995
methyl 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoate
CID 81356687
N-[(3-methoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 113346006
methyl 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoate
CID 28682924
methyl 4-[(pent-4-en-2-ylamino)methyl]benzoate
CID 115907298
methyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridine-2-carboxylate
CID 106282841
3-(4-methoxyphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103716323
methyl 4-[[[2-(propan-2-ylamino)acetyl]amino]methyl]benzoate
CID 60641043
N-[(2,4-dimethoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103886550
methyl 2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 106284038

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate (CID 103952901) is methyl 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate is COC(=O)c1ccc(CNC(C)c2ncn[nH]2)cc1.
What is the InChIKey of methyl 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate?
The InChIKey is PKRHLLBXHIEHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-9(12-15-8-16-17-12)14-7-10-3-5-11(6-4-10)13(18)19-2/h3-6,8-9,14H,7H2,1-2H3,(H,15,16,17).
What are the key properties of methyl 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate?
methyl 4-[[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 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate is sourced from PubChem (CID 103952901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).