diethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride

C23H29ClN4O2 — CID 135842658

IUPACdiethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride
SMILESCC[NH+](CC)CCn1nc(/C=C/c2ccc(OC)cc2)nc1-c1ccccc1O.[Cl-]
InChIInChI=1S/C23H28N4O2.ClH/c1-4-26(5-2)16-17-27-23(20-8-6-7-9-21(20)28)24-22(25-27)15-12-18-10-13-19(29-3)14-11-18;/h6-15,28H,4-5,16-17H2,1-3H3;1H/b15-12+;
InChIKeyWNGJUDAYFSCGTP-JRUHLWALSA-N
MW428.96 g/mol
LogP-0.24
Rot. Bonds9

About diethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride

diethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride (PubChem CID 135842658) has the molecular formula C23H29ClN4O2 and a molecular weight of 428.96 g/mol. Its IUPAC name is diethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride.

Molecular Properties

Compound Namediethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride
PubChem CID135842658
Molecular FormulaC23H29ClN4O2
Molecular Weight428.96 g/mol
Exact Mass428.20
IUPAC Namediethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride
SMILESCC[NH+](CC)CCn1nc(/C=C/c2ccc(OC)cc2)nc1-c1ccccc1O.[Cl-]
InChIInChI=1S/C23H28N4O2.ClH/c1-4-26(5-2)16-17-27-23(20-8-6-7-9-21(20)28)24-22(25-27)15-12-18-10-13-19(29-3)14-11-18;/h6-15,28H,4-5,16-17H2,1-3H3;1H/b15-12+;
InChIKeyWNGJUDAYFSCGTP-JRUHLWALSA-N
XLogP-0.24
TPSA64.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze diethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride with MolForge

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Related Compounds

diethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride
CID 135842659
2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]phenol
CID 135813812
2-[3-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136919427
1-(4-bromophenyl)-2-[5-(2-hydroxyphenyl)-3-[(E)-2-phenylethenyl]-1,2,4-triazol-1-yl]ethanone
CID 135883774
4-[(E)-2-[5-(2-hydroxyphenyl)-1-phenyl-1,2,4-triazol-3-yl]ethenyl]-2-methoxyphenol
CID 135648327
2-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-phenyl-1,2,4-triazol-3-yl]phenol
CID 135419131
2-[5-[2-(4-hydroxyphenyl)ethenyl]-2-phenyl-1,2,4-triazol-3-yl]phenol
CID 2928775
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
2-[6-methyl-2-(2-phenylethenyl)pyrimidin-4-yl]phenol
CID 174393689
2,4-bis(chloromethyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,5-triazine
CID 68718360
1-ethyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 21449166
2-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
CID 12681155

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride?
The IUPAC name of diethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride (CID 135842658) is diethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride.
What is the SMILES notation for diethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride?
The canonical SMILES for diethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride is CC[NH+](CC)CCn1nc(/C=C/c2ccc(OC)cc2)nc1-c1ccccc1O.[Cl-].
What is the InChIKey of diethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride?
The InChIKey is WNGJUDAYFSCGTP-JRUHLWALSA-N. The full InChI is InChI=1S/C23H28N4O2.ClH/c1-4-26(5-2)16-17-27-23(20-8-6-7-9-21(20)28)24-22(25-27)15-12-18-10-13-19(29-3)14-11-18;/h6-15,28H,4-5,16-17H2,1-3H3;1H/b15-12+;.
What are the key properties of diethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride?
diethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride has a molecular weight of 428.96 g/mol, XLogP of -0.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride is sourced from PubChem (CID 135842658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).