[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methanamine

C11H14N4O — CID 82472130

IUPAC[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methanamine
SMILESCn1nc(CN)nc1COc1ccccc1
InChIInChI=1S/C11H14N4O/c1-15-11(13-10(7-12)14-15)8-16-9-5-3-2-4-6-9/h2-6H,7-8,12H2,1H3
InChIKeyYZWJLNRNAZUDMK-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.85
Rot. Bonds4

About [1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methanamine

[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 82472130) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is [1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID82472130
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methanamine
SMILESCn1nc(CN)nc1COc1ccccc1
InChIInChI=1S/C11H14N4O/c1-15-11(13-10(7-12)14-15)8-16-9-5-3-2-4-6-9/h2-6H,7-8,12H2,1H3
InChIKeyYZWJLNRNAZUDMK-UHFFFAOYSA-N
XLogP0.85
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]ethanamine
CID 96660424
3-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 98017098
2-[2-methyl-5-(2-phenoxyethyl)-1,2,4-triazol-3-yl]ethanamine
CID 98015664
[2-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]methanamine
CID 82475269
ethyl 1-methyl-5-(phenoxymethyl)-1,2,4-triazole-3-carboxylate
CID 55218772
[5-[(3-methoxyphenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82475274
[5-[(4-methoxyphenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82475262
[5-[2-(3-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 96662789
[5-[(2-chlorophenoxy)methyl]-2-methyl-1,2,4-triazol-3-yl]methanamine
CID 82481637
[5-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 96662791
3,5-bis(phenoxymethyl)-1,2,4-triazol-4-amine
CID 626571
2-[(2,5-dimethyl-1,2,4-triazol-3-yl)methoxy]aniline
CID 63746223

Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methanamine (CID 82472130) is [1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methanamine is Cn1nc(CN)nc1COc1ccccc1.
What is the InChIKey of [1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is YZWJLNRNAZUDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-15-11(13-10(7-12)14-15)8-16-9-5-3-2-4-6-9/h2-6H,7-8,12H2,1H3.
What are the key properties of [1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methanamine?
[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 218.26 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 82472130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).