2-[4-[5-(2-ethoxyethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethanamine

C21H26N4O4 — CID 142920114

IUPAC2-[4-[5-(2-ethoxyethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethanamine
SMILESCCOCCOc1nc(-c2ccc(OCCN)cc2)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C21H26N4O4/c1-3-27-14-15-29-21-23-20(16-4-8-19(9-5-16)28-13-12-22)25(24-21)17-6-10-18(26-2)11-7-17/h4-11H,3,12-15,22H2,1-2H3
InChIKeyDBRIFHQNBJQFNB-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.70
Rot. Bonds11

About 2-[4-[5-(2-ethoxyethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethanamine

2-[4-[5-(2-ethoxyethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethanamine (PubChem CID 142920114) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[4-[5-(2-ethoxyethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethanamine.

Molecular Properties

Compound Name2-[4-[5-(2-ethoxyethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethanamine
PubChem CID142920114
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name2-[4-[5-(2-ethoxyethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethanamine
SMILESCCOCCOc1nc(-c2ccc(OCCN)cc2)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C21H26N4O4/c1-3-27-14-15-29-21-23-20(16-4-8-19(9-5-16)28-13-12-22)25(24-21)17-6-10-18(26-2)11-7-17/h4-11H,3,12-15,22H2,1-2H3
InChIKeyDBRIFHQNBJQFNB-UHFFFAOYSA-N
XLogP2.70
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-1,5-bis(4-methoxyphenyl)-1,2,4-triazole
CID 10268196
2-[4-[5-methoxy-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea
CID 10022837
(2R)-1-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
CID 93177054
2-[4-[3-chloro-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethanamine
CID 21090779
4-chloro-N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665149
3-[3-(2-ethoxyethoxy)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]aniline
CID 42798787
[5-[4-(2-aminoethoxy)phenyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone
CID 91556055
1-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]propan-2-ol
CID 46014147
4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenol
CID 142920182
2-[4-[2-(4-methoxyphenyl)-5-propan-2-yloxy-1,2,4-triazol-3-yl]phenoxy]ethylurea
CID 10386925
4-[2-(4-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-yl]phenol
CID 142920136
1-(4-methoxyphenyl)-3-(2-methylpropoxy)-5-(4-phenylmethoxyphenyl)-1,2,4-triazole
CID 91538162

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(2-ethoxyethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethanamine?
The IUPAC name of 2-[4-[5-(2-ethoxyethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethanamine (CID 142920114) is 2-[4-[5-(2-ethoxyethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethanamine.
What is the SMILES notation for 2-[4-[5-(2-ethoxyethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethanamine?
The canonical SMILES for 2-[4-[5-(2-ethoxyethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethanamine is CCOCCOc1nc(-c2ccc(OCCN)cc2)n(-c2ccc(OC)cc2)n1.
What is the InChIKey of 2-[4-[5-(2-ethoxyethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethanamine?
The InChIKey is DBRIFHQNBJQFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-3-27-14-15-29-21-23-20(16-4-8-19(9-5-16)28-13-12-22)25(24-21)17-6-10-18(26-2)11-7-17/h4-11H,3,12-15,22H2,1-2H3.
What are the key properties of 2-[4-[5-(2-ethoxyethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethanamine?
2-[4-[5-(2-ethoxyethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethanamine has a molecular weight of 398.46 g/mol, XLogP of 2.70, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(2-ethoxyethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethanamine is sourced from PubChem (CID 142920114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).