N-(4-ethylphenyl)-2-{[5-hydroxy-6-(4-methoxybenzyl)-1,2,4-triazin-3-yl]sulfanyl}acetamide

C21H22N4O3S — CID 135561335

IUPACN-(4-ethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
SMILESCCC1=CC=C(C=C1)NC(=O)CSC2=NN=C(C(=O)N2)CC3=CC=C(C=C3)OC
InChIInChI=1S/C21H22N4O3S/c1-3-14-4-8-16(9-5-14)22-19(26)13-29-21-23-20(27)18(24-25-21)12-15-6-10-17(28-2)11-7-15/h4-11H,3,12-13H2,1-2H3,(H,22,26)(H,23,25,27)
InChIKeyXCLFAPRJRMJWCL-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.50
Rot. Bonds8

About N-(4-ethylphenyl)-2-{[5-hydroxy-6-(4-methoxybenzyl)-1,2,4-triazin-3-yl]sulfanyl}acetamide

N-(4-ethylphenyl)-2-{[5-hydroxy-6-(4-methoxybenzyl)-1,2,4-triazin-3-yl]sulfanyl}acetamide (PubChem CID 135561335) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-{[5-hydroxy-6-(4-methoxybenzyl)-1,2,4-triazin-3-yl]sulfanyl}acetamide
PubChem CID135561335
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-(4-ethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
SMILESCCC1=CC=C(C=C1)NC(=O)CSC2=NN=C(C(=O)N2)CC3=CC=C(C=C3)OC
InChIInChI=1S/C21H22N4O3S/c1-3-14-4-8-16(9-5-14)22-19(26)13-29-21-23-20(27)18(24-25-21)12-15-6-10-17(28-2)11-7-15/h4-11H,3,12-13H2,1-2H3,(H,22,26)(H,23,25,27)
InChIKeyXCLFAPRJRMJWCL-UHFFFAOYSA-N
XLogP3.50
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity636

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-{[5-hydroxy-6-(4-methoxybenzyl)-1,2,4-triazin-3-yl]sulfanyl}acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-{[5-hydroxy-6-(4-methoxybenzyl)-1,2,4-triazin-3-yl]sulfanyl}acetamide (CID 135561335) is N-(4-ethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-{[5-hydroxy-6-(4-methoxybenzyl)-1,2,4-triazin-3-yl]sulfanyl}acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-{[5-hydroxy-6-(4-methoxybenzyl)-1,2,4-triazin-3-yl]sulfanyl}acetamide is CCC1=CC=C(C=C1)NC(=O)CSC2=NN=C(C(=O)N2)CC3=CC=C(C=C3)OC.
What is the InChIKey of N-(4-ethylphenyl)-2-{[5-hydroxy-6-(4-methoxybenzyl)-1,2,4-triazin-3-yl]sulfanyl}acetamide?
The InChIKey is XCLFAPRJRMJWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-3-14-4-8-16(9-5-14)22-19(26)13-29-21-23-20(27)18(24-25-21)12-15-6-10-17(28-2)11-7-15/h4-11H,3,12-13H2,1-2H3,(H,22,26)(H,23,25,27).
What are the key properties of N-(4-ethylphenyl)-2-{[5-hydroxy-6-(4-methoxybenzyl)-1,2,4-triazin-3-yl]sulfanyl}acetamide?
N-(4-ethylphenyl)-2-{[5-hydroxy-6-(4-methoxybenzyl)-1,2,4-triazin-3-yl]sulfanyl}acetamide has a molecular weight of 410.50 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-{[5-hydroxy-6-(4-methoxybenzyl)-1,2,4-triazin-3-yl]sulfanyl}acetamide is sourced from PubChem (CID 135561335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).