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

C13H18N4O — CID 96662776

IUPAC2-[5-(4-ethoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]ethanamine
SMILESCCOc1ccc(-c2nc(CCN)nn2C)cc1
InChIInChI=1S/C13H18N4O/c1-3-18-11-6-4-10(5-7-11)13-15-12(8-9-14)16-17(13)2/h4-7H,3,8-9,14H2,1-2H3
InChIKeyTZIWPCMOWZWGGO-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.38
Rot. Bonds5

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

2-[5-(4-ethoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]ethanamine (PubChem CID 96662776) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[5-(4-ethoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(4-ethoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]ethanamine
PubChem CID96662776
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-[5-(4-ethoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]ethanamine
SMILESCCOc1ccc(-c2nc(CCN)nn2C)cc1
InChIInChI=1S/C13H18N4O/c1-3-18-11-6-4-10(5-7-11)13-15-12(8-9-14)16-17(13)2/h4-7H,3,8-9,14H2,1-2H3
InChIKeyTZIWPCMOWZWGGO-UHFFFAOYSA-N
XLogP1.38
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82472579
4-[5-(2-aminoethyl)-2-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 82479150
2-[1-methyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]ethanamine
CID 82480386
2-[1-methyl-5-[2-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]ethanamine
CID 98017069
2-[5-(4-fluoro-3-methylphenyl)-1-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82475862
2-[5-[(4-ethoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethanamine
CID 98017072
2-[5-(4-ethoxyphenyl)-1-methylpyrazol-3-yl]ethanamine
CID 82072251
1-methyl-5-phenyl-3-propyl-1,2,4-triazole;ruthenium(3+)
CID 160958444
2-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]ethanamine
CID 96660424
2-[3-(4-ethoxyphenyl)-5-methylimidazo[1,2-a]pyridin-2-yl]ethanamine
CID 28912619
2-[5-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82489655
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethanamine
CID 1497789

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-ethoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[5-(4-ethoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]ethanamine (CID 96662776) is 2-[5-(4-ethoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[5-(4-ethoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[5-(4-ethoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]ethanamine is CCOc1ccc(-c2nc(CCN)nn2C)cc1.
What is the InChIKey of 2-[5-(4-ethoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is TZIWPCMOWZWGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-3-18-11-6-4-10(5-7-11)13-15-12(8-9-14)16-17(13)2/h4-7H,3,8-9,14H2,1-2H3.
What are the key properties of 2-[5-(4-ethoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]ethanamine?
2-[5-(4-ethoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 246.31 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-ethoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 96662776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).