2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide

C21H20F2N4OS — CID 55664857

IUPAC2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide
SMILESC=CCn1c(Cc2ccccc2)nnc1SC(C)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H20F2N4OS/c1-3-11-27-19(12-15-7-5-4-6-8-15)25-26-21(27)29-14(2)20(28)24-16-9-10-17(22)18(23)13-16/h3-10,13-14H,1,11-12H2,2H3,(H,24,28)
InChIKeyCPTNHAQVQGFZOX-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.45
Rot. Bonds8

About 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide

2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide (PubChem CID 55664857) has the molecular formula C21H20F2N4OS and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide
PubChem CID55664857
Molecular FormulaC21H20F2N4OS
Molecular Weight414.48 g/mol
Exact Mass414.13
IUPAC Name2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide
SMILESC=CCn1c(Cc2ccccc2)nnc1SC(C)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H20F2N4OS/c1-3-11-27-19(12-15-7-5-4-6-8-15)25-26-21(27)29-14(2)20(28)24-16-9-10-17(22)18(23)13-16/h3-10,13-14H,1,11-12H2,2H3,(H,24,28)
InChIKeyCPTNHAQVQGFZOX-UHFFFAOYSA-N
XLogP4.45
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 55665187
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide
CID 55665023
N-(4-ethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112784398
(2R)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 9383743
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7681690
(2S)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 7420798
(2S)-N-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8851985
(2S)-N-(3-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7168600
(2R)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7168890
N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 6485523
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738071
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide
CID 46669071

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide?
The IUPAC name of 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide (CID 55664857) is 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide.
What is the SMILES notation for 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide?
The canonical SMILES for 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide is C=CCn1c(Cc2ccccc2)nnc1SC(C)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide?
The InChIKey is CPTNHAQVQGFZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4OS/c1-3-11-27-19(12-15-7-5-4-6-8-15)25-26-21(27)29-14(2)20(28)24-16-9-10-17(22)18(23)13-16/h3-10,13-14H,1,11-12H2,2H3,(H,24,28).
What are the key properties of 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide?
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide has a molecular weight of 414.48 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide is sourced from PubChem (CID 55664857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).