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

C14H20N4O — CID 98017072

IUPAC2-[5-[(4-ethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethanamine
SMILESCCOc1ccc(Cc2nc(CCN)n(C)n2)cc1
InChIInChI=1S/C14H20N4O/c1-3-19-12-6-4-11(5-7-12)10-13-16-14(8-9-15)18(2)17-13/h4-7H,3,8-10,15H2,1-2H3
InChIKeyYBKJSBCRWGKOPP-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.31
Rot. Bonds6

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

2-[5-[(4-ethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethanamine (PubChem CID 98017072) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-[5-[(4-ethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-[(4-ethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethanamine
PubChem CID98017072
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name2-[5-[(4-ethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethanamine
SMILESCCOc1ccc(Cc2nc(CCN)n(C)n2)cc1
InChIInChI=1S/C14H20N4O/c1-3-19-12-6-4-11(5-7-12)10-13-16-14(8-9-15)18(2)17-13/h4-7H,3,8-10,15H2,1-2H3
InChIKeyYBKJSBCRWGKOPP-UHFFFAOYSA-N
XLogP1.31
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-ethoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]ethanamine
CID 96662776
2-[2-methyl-5-(2-phenoxyethyl)-1,2,4-triazol-3-yl]ethanamine
CID 98015664
2-[1-methyl-5-[2-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]ethanamine
CID 98017069
[5-[(4-methoxyphenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82475262
2-[5-[(4-chlorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82481043
[5-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 96662791
2-[5-[(2-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethanamine
CID 96662808
2-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]ethanamine
CID 96660424
2-[2-methyl-5-[(2,4,6-trimethylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine
CID 82483725
2-[5-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethanamine
CID 96665640
2-[5-(4-ethoxyphenyl)-1-methylpyrazol-3-yl]ethanamine
CID 82072251
2-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)ethanamine
CID 82467863

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-ethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[5-[(4-ethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethanamine (CID 98017072) is 2-[5-[(4-ethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[5-[(4-ethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[5-[(4-ethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethanamine is CCOc1ccc(Cc2nc(CCN)n(C)n2)cc1.
What is the InChIKey of 2-[5-[(4-ethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is YBKJSBCRWGKOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-3-19-12-6-4-11(5-7-12)10-13-16-14(8-9-15)18(2)17-13/h4-7H,3,8-10,15H2,1-2H3.
What are the key properties of 2-[5-[(4-ethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethanamine?
2-[5-[(4-ethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 260.34 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-ethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 98017072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).