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

C23H29ClN4OS — CID 135842659

IUPACdiethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride
SMILESCC[NH+](CC)CCn1nc(/C=C/c2ccc(SC)cc2)nc1-c1ccccc1O.[Cl-]
InChIInChI=1S/C23H28N4OS.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+;
InChIKeyWTSGQXSPWQJWQO-JRUHLWALSA-N
MW445.03 g/mol
LogP0.47
Rot. Bonds9

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

diethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride (PubChem CID 135842659) has the molecular formula C23H29ClN4OS and a molecular weight of 445.03 g/mol. Its IUPAC name is diethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride.

Molecular Properties

Compound Namediethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride
PubChem CID135842659
Molecular FormulaC23H29ClN4OS
Molecular Weight445.03 g/mol
Exact Mass444.18
IUPAC Namediethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride
SMILESCC[NH+](CC)CCn1nc(/C=C/c2ccc(SC)cc2)nc1-c1ccccc1O.[Cl-]
InChIInChI=1S/C23H28N4OS.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+;
InChIKeyWTSGQXSPWQJWQO-JRUHLWALSA-N
XLogP0.47
TPSA55.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.03
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride?
The IUPAC name of diethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride (CID 135842659) is diethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methylsulfanylphenyl)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-methylsulfanylphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride?
The canonical SMILES for diethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride is CC[NH+](CC)CCn1nc(/C=C/c2ccc(SC)cc2)nc1-c1ccccc1O.[Cl-].
What is the InChIKey of diethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride?
The InChIKey is WTSGQXSPWQJWQO-JRUHLWALSA-N. The full InChI is InChI=1S/C23H28N4OS.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-methylsulfanylphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride?
diethyl-[2-[5-(2-hydroxyphenyl)-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride has a molecular weight of 445.03 g/mol, XLogP of 0.47, 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-methylsulfanylphenyl)ethenyl]-1,2,4-triazol-1-yl]ethyl]azanium chloride is sourced from PubChem (CID 135842659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).