N-(4-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C21H24N4O2S — CID 55419685

IUPACN-(4-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCOc1ccc(NC(=O)C(C)Sc2n[nH]c(-c3ccc(CC)cc3)n2)cc1
InChIInChI=1S/C21H24N4O2S/c1-4-15-6-8-16(9-7-15)19-23-21(25-24-19)28-14(3)20(26)22-17-10-12-18(13-11-17)27-5-2/h6-14H,4-5H2,1-3H3,(H,22,26)(H,23,24,25)
InChIKeyCHODSGFXENLQFB-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.55
Rot. Bonds8

About N-(4-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(4-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 55419685) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID55419685
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-(4-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCOc1ccc(NC(=O)C(C)Sc2n[nH]c(-c3ccc(CC)cc3)n2)cc1
InChIInChI=1S/C21H24N4O2S/c1-4-15-6-8-16(9-7-15)19-23-21(25-24-19)28-14(3)20(26)22-17-10-12-18(13-11-17)27-5-2/h6-14H,4-5H2,1-3H3,(H,22,26)(H,23,24,25)
InChIKeyCHODSGFXENLQFB-UHFFFAOYSA-N
XLogP4.55
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 55419685) is N-(4-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCOc1ccc(NC(=O)C(C)Sc2n[nH]c(-c3ccc(CC)cc3)n2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is CHODSGFXENLQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-4-15-6-8-16(9-7-15)19-23-21(25-24-19)28-14(3)20(26)22-17-10-12-18(13-11-17)27-5-2/h6-14H,4-5H2,1-3H3,(H,22,26)(H,23,24,25).
What are the key properties of N-(4-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(4-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 396.52 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 55419685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).