3-[2-(difluoromethoxy)phenyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide

C20H26F2N4O2S — CID 55491860

IUPAC3-[2-(difluoromethoxy)phenyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide
SMILESCSc1nnc(CCCNC(=O)C=Cc2ccccc2OC(F)F)n1CC(C)C
InChIInChI=1S/C20H26F2N4O2S/c1-14(2)13-26-17(24-25-20(26)29-3)9-6-12-23-18(27)11-10-15-7-4-5-8-16(15)28-19(21)22/h4-5,7-8,10-11,14,19H,6,9,12-13H2,1-3H3,(H,23,27)
InChIKeyBHLLGIGMBRQWMV-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.02
Rot. Bonds11

About 3-[2-(difluoromethoxy)phenyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide

3-[2-(difluoromethoxy)phenyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide (PubChem CID 55491860) has the molecular formula C20H26F2N4O2S and a molecular weight of 424.52 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide
PubChem CID55491860
Molecular FormulaC20H26F2N4O2S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name3-[2-(difluoromethoxy)phenyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide
SMILESCSc1nnc(CCCNC(=O)C=Cc2ccccc2OC(F)F)n1CC(C)C
InChIInChI=1S/C20H26F2N4O2S/c1-14(2)13-26-17(24-25-20(26)29-3)9-6-12-23-18(27)11-10-15-7-4-5-8-16(15)28-19(21)22/h4-5,7-8,10-11,14,19H,6,9,12-13H2,1-3H3,(H,23,27)
InChIKeyBHLLGIGMBRQWMV-UHFFFAOYSA-N
XLogP4.02
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-quinoxalin-2-ylprop-2-enamide
CID 134013589
2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 55391316
(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(2-methylpropoxy)propyl]prop-2-enamide
CID 134051873
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide
CID 134013581
methyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate
CID 43052706
(E)-3-[2-(difluoromethoxy)phenyl]-N-(3-phenoxypropyl)prop-2-enamide
CID 33175801
2-methoxy-N-[3-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxobutan-2-yl]benzamide
CID 55391315
2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide
CID 60600843
3-amino-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylpropanamide
CID 119950139
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111684875
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-propan-2-ylbenzamide
CID 60600999
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylethenylsulfonylamino)propanamide
CID 55407895

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide (CID 55491860) is 3-[2-(difluoromethoxy)phenyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide is CSc1nnc(CCCNC(=O)C=Cc2ccccc2OC(F)F)n1CC(C)C.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide?
The InChIKey is BHLLGIGMBRQWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4O2S/c1-14(2)13-26-17(24-25-20(26)29-3)9-6-12-23-18(27)11-10-15-7-4-5-8-16(15)28-19(21)22/h4-5,7-8,10-11,14,19H,6,9,12-13H2,1-3H3,(H,23,27).
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide?
3-[2-(difluoromethoxy)phenyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide has a molecular weight of 424.52 g/mol, XLogP of 4.02, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide is sourced from PubChem (CID 55491860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).