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

C12H16N4O — CID 96660424

IUPAC2-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCn1nc(CCN)nc1COc1ccccc1
InChIInChI=1S/C12H16N4O/c1-16-12(14-11(15-16)7-8-13)9-17-10-5-3-2-4-6-10/h2-6H,7-9,13H2,1H3
InChIKeyRBEMNPJTVNTBBS-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.90
Rot. Bonds5

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

2-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]ethanamine (PubChem CID 96660424) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 2-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]ethanamine
PubChem CID96660424
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name2-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCn1nc(CCN)nc1COc1ccccc1
InChIInChI=1S/C12H16N4O/c1-16-12(14-11(15-16)7-8-13)9-17-10-5-3-2-4-6-10/h2-6H,7-9,13H2,1H3
InChIKeyRBEMNPJTVNTBBS-UHFFFAOYSA-N
XLogP0.90
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methanamine
CID 82472130
2-[2-methyl-5-(2-phenoxyethyl)-1,2,4-triazol-3-yl]ethanamine
CID 98015664
3-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 98017098
2-[5-[(2-chlorophenoxy)methyl]-1-methyl-1,2,4-triazol-3-yl]ethanamine
CID 96667157
2-[1-methyl-5-[2-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]ethanamine
CID 98017069
2-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)ethanamine
CID 82467863
ethyl 1-methyl-5-(phenoxymethyl)-1,2,4-triazole-3-carboxylate
CID 55218772
[2-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]methanamine
CID 82475269
2-[5-[(4-ethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethanamine
CID 98017072
2-[5-[(4-chlorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82481043
2-[5-(4-ethoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]ethanamine
CID 96662776
2-[5-[(2-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethanamine
CID 96662808

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]ethanamine (CID 96660424) is 2-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]ethanamine is Cn1nc(CCN)nc1COc1ccccc1.
What is the InChIKey of 2-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is RBEMNPJTVNTBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-16-12(14-11(15-16)7-8-13)9-17-10-5-3-2-4-6-10/h2-6H,7-9,13H2,1H3.
What are the key properties of 2-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]ethanamine?
2-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 232.29 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 96660424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).