N-[(3-methoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine

C12H16N4O — CID 113346006

IUPACN-[(3-methoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCOc1cccc(CNC(C)c2ncn[nH]2)c1
InChIInChI=1S/C12H16N4O/c1-9(12-14-8-15-16-12)13-7-10-4-3-5-11(6-10)17-2/h3-6,8-9,13H,7H2,1-2H3,(H,14,15,16)
InChIKeyMGFYNVAJJZKOLX-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.66
Rot. Bonds5

About N-[(3-methoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine

N-[(3-methoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 113346006) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID113346006
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC NameN-[(3-methoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCOc1cccc(CNC(C)c2ncn[nH]2)c1
InChIInChI=1S/C12H16N4O/c1-9(12-14-8-15-16-12)13-7-10-4-3-5-11(6-10)17-2/h3-6,8-9,13H,7H2,1-2H3,(H,14,15,16)
InChIKeyMGFYNVAJJZKOLX-UHFFFAOYSA-N
XLogP1.66
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103886550
N-[(3-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 43221152
N-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103952879
(1S)-1-(furan-2-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 81402590
methyl 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate
CID 103952901
(1R)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 28649459
(1S)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 28649457
2-[(3-methoxyphenyl)methylamino]propan-1-ol
CID 43499761
(2S)-1-methoxy-N-[(3-methoxyphenyl)methyl]propan-2-amine
CID 781281
1-chloro-N-[(3-methoxyphenyl)methyl]propan-2-amine
CID 65025454
N-[(3-methoxyphenyl)methyl]-1-(4-propylphenyl)ethanamine
CID 60871822
1-(2,3-difluorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 103878320

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine (CID 113346006) is N-[(3-methoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine is COc1cccc(CNC(C)c2ncn[nH]2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is MGFYNVAJJZKOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-9(12-14-8-15-16-12)13-7-10-4-3-5-11(6-10)17-2/h3-6,8-9,13H,7H2,1-2H3,(H,14,15,16).
What are the key properties of N-[(3-methoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
N-[(3-methoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 232.29 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 113346006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).