N-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C22H26N4O3S — CID 37398376

IUPACN-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCCOCc1ccccc1CNC(=O)CCn1c(-c2ccc(OC)cc2)n[nH]c1=S
InChIInChI=1S/C22H26N4O3S/c1-3-29-15-18-7-5-4-6-17(18)14-23-20(27)12-13-26-21(24-25-22(26)30)16-8-10-19(28-2)11-9-16/h4-11H,3,12-15H2,1-2H3,(H,23,27)(H,25,30)
InChIKeyHSXOZWREQTZNHV-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.86
Rot. Bonds10

About N-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 37398376) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID37398376
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC NameN-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCCOCc1ccccc1CNC(=O)CCn1c(-c2ccc(OC)cc2)n[nH]c1=S
InChIInChI=1S/C22H26N4O3S/c1-3-29-15-18-7-5-4-6-17(18)14-23-20(27)12-13-26-21(24-25-22(26)30)16-8-10-19(28-2)11-9-16/h4-11H,3,12-15H2,1-2H3,(H,23,27)(H,25,30)
InChIKeyHSXOZWREQTZNHV-UHFFFAOYSA-N
XLogP3.86
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
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N-[[2-(methoxymethyl)phenyl]methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
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N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
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3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide
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3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(N-methylanilino)propyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 37398376) is N-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is CCOCc1ccccc1CNC(=O)CCn1c(-c2ccc(OC)cc2)n[nH]c1=S.
What is the InChIKey of N-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is HSXOZWREQTZNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-3-29-15-18-7-5-4-6-17(18)14-23-20(27)12-13-26-21(24-25-22(26)30)16-8-10-19(28-2)11-9-16/h4-11H,3,12-15H2,1-2H3,(H,23,27)(H,25,30).
What are the key properties of N-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 426.54 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 37398376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).