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

C17H13Cl3N4OS — CID 16529694

IUPAC2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
SMILESCC(Sc1nncn1-c1ccccc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H13Cl3N4OS/c1-10(16(25)22-15-8-13(19)12(18)7-14(15)20)26-17-23-21-9-24(17)11-5-3-2-4-6-11/h2-10H,1H3,(H,22,25)
InChIKeyJJXZEECVRJSPLU-UHFFFAOYSA-N
MW427.74 g/mol
LogP5.35
Rot. Bonds5

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

2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide (PubChem CID 16529694) has the molecular formula C17H13Cl3N4OS and a molecular weight of 427.74 g/mol. Its IUPAC name is 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide.

Molecular Properties

Compound Name2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
PubChem CID16529694
Molecular FormulaC17H13Cl3N4OS
Molecular Weight427.74 g/mol
Exact Mass425.99
IUPAC Name2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
SMILESCC(Sc1nncn1-c1ccccc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H13Cl3N4OS/c1-10(16(25)22-15-8-13(19)12(18)7-14(15)20)26-17-23-21-9-24(17)11-5-3-2-4-6-11/h2-10H,1H3,(H,22,25)
InChIKeyJJXZEECVRJSPLU-UHFFFAOYSA-N
XLogP5.35
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.74
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3634146
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2339958
N-(2,4-difluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51234160
(2S)-N-(2-methoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2663307
(2R)-N-naphthalen-1-yl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40652783
N-(3,5-dimethoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16529743
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 42975038
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 46574453
N-(2-methylpropyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46616976
N-[(2,4-dimethylphenyl)carbamoyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 134038781
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 55569321
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 18227518

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide?
The IUPAC name of 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide (CID 16529694) is 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide.
What is the SMILES notation for 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide?
The canonical SMILES for 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide is CC(Sc1nncn1-c1ccccc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide?
The InChIKey is JJXZEECVRJSPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3N4OS/c1-10(16(25)22-15-8-13(19)12(18)7-14(15)20)26-17-23-21-9-24(17)11-5-3-2-4-6-11/h2-10H,1H3,(H,22,25).
What are the key properties of 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide?
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide has a molecular weight of 427.74 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide is sourced from PubChem (CID 16529694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).