2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]phenol

C23H27N4O3+ — CID 135813812

IUPAC2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]phenol
SMILESCOc1ccc(/C=C/c2nc(-c3ccccc3O)n(CC[NH+]3CCOCC3)n2)cc1
InChIInChI=1S/C23H26N4O3/c1-29-19-9-6-18(7-10-19)8-11-22-24-23(20-4-2-3-5-21(20)28)27(25-22)13-12-26-14-16-30-17-15-26/h2-11,28H,12-17H2,1H3/p+1/b11-8+
InChIKeyWZBISXPDMRNGAV-DHZHZOJOSA-O
MW407.49 g/mol
LogP1.74
Rot. Bonds7

About 2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]phenol

2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]phenol (PubChem CID 135813812) has the molecular formula C23H27N4O3+ and a molecular weight of 407.49 g/mol. Its IUPAC name is 2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]phenol
PubChem CID135813812
Molecular FormulaC23H27N4O3+
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]phenol
SMILESCOc1ccc(/C=C/c2nc(-c3ccccc3O)n(CC[NH+]3CCOCC3)n2)cc1
InChIInChI=1S/C23H26N4O3/c1-29-19-9-6-18(7-10-19)8-11-22-24-23(20-4-2-3-5-21(20)28)27(25-22)13-12-26-14-16-30-17-15-26/h2-11,28H,12-17H2,1H3/p+1/b11-8+
InChIKeyWZBISXPDMRNGAV-DHZHZOJOSA-O
XLogP1.74
TPSA73.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]phenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]phenol (CID 135813812) is 2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]phenol is COc1ccc(/C=C/c2nc(-c3ccccc3O)n(CC[NH+]3CCOCC3)n2)cc1.
What is the InChIKey of 2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]phenol?
The InChIKey is WZBISXPDMRNGAV-DHZHZOJOSA-O. The full InChI is InChI=1S/C23H26N4O3/c1-29-19-9-6-18(7-10-19)8-11-22-24-23(20-4-2-3-5-21(20)28)27(25-22)13-12-26-14-16-30-17-15-26/h2-11,28H,12-17H2,1H3/p+1/b11-8+.
What are the key properties of 2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]phenol?
2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]phenol has a molecular weight of 407.49 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 135813812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).