N-(3-ethoxypropyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C23H28N4O3S — CID 55524859

IUPACN-(3-ethoxypropyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCOCCCNC(=O)C(C)Sc1nnc(-c2ccc(OC)cc2)n1-c1ccccc1
InChIInChI=1S/C23H28N4O3S/c1-4-30-16-8-15-24-22(28)17(2)31-23-26-25-21(18-11-13-20(29-3)14-12-18)27(23)19-9-6-5-7-10-19/h5-7,9-14,17H,4,8,15-16H2,1-3H3,(H,24,28)
InChIKeyUQSDZMRGOFDOTR-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.97
Rot. Bonds11

About N-(3-ethoxypropyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(3-ethoxypropyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 55524859) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID55524859
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC NameN-(3-ethoxypropyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCOCCCNC(=O)C(C)Sc1nnc(-c2ccc(OC)cc2)n1-c1ccccc1
InChIInChI=1S/C23H28N4O3S/c1-4-30-16-8-15-24-22(28)17(2)31-23-26-25-21(18-11-13-20(29-3)14-12-18)27(23)19-9-6-5-7-10-19/h5-7,9-14,17H,4,8,15-16H2,1-3H3,(H,24,28)
InChIKeyUQSDZMRGOFDOTR-UHFFFAOYSA-N
XLogP3.97
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3178042
2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 112780306
2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide
CID 55523755
2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 112781816
N-carbamoyl-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977053
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide
CID 55525464
N-cyclopentyl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112781817
methyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7814008
(2S)-N-(3-ethoxypropyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 28632770
N-benzyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78551929
N-(2-cyanophenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112781824
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide
CID 112779809

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(3-ethoxypropyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 55524859) is N-(3-ethoxypropyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(3-ethoxypropyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(3-ethoxypropyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCOCCCNC(=O)C(C)Sc1nnc(-c2ccc(OC)cc2)n1-c1ccccc1.
What is the InChIKey of N-(3-ethoxypropyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is UQSDZMRGOFDOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-4-30-16-8-15-24-22(28)17(2)31-23-26-25-21(18-11-13-20(29-3)14-12-18)27(23)19-9-6-5-7-10-19/h5-7,9-14,17H,4,8,15-16H2,1-3H3,(H,24,28).
What are the key properties of N-(3-ethoxypropyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(3-ethoxypropyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 440.57 g/mol, XLogP of 3.97, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 55524859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).