N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H20F2N4OS — CID 7168713

IUPACN-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)N[C@H](C)c2ccc(F)cc2F)nnc1-c1ccccc1
InChIInChI=1S/C21H20F2N4OS/c1-3-11-27-20(15-7-5-4-6-8-15)25-26-21(27)29-13-19(28)24-14(2)17-10-9-16(22)12-18(17)23/h3-10,12,14H,1,11,13H2,2H3,(H,24,28)/t14-/m1/s1
InChIKeyFYSKMULQTBTIBE-CQSZACIVSA-N
MW414.48 g/mol
LogP4.38
Rot. Bonds8

About N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7168713) has the molecular formula C21H20F2N4OS and a molecular weight of 414.48 g/mol. Its IUPAC name is N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7168713
Molecular FormulaC21H20F2N4OS
Molecular Weight414.48 g/mol
Exact Mass414.13
IUPAC NameN-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)N[C@H](C)c2ccc(F)cc2F)nnc1-c1ccccc1
InChIInChI=1S/C21H20F2N4OS/c1-3-11-27-20(15-7-5-4-6-8-15)25-26-21(27)29-13-19(28)24-14(2)17-10-9-16(22)12-18(17)23/h3-10,12,14H,1,11,13H2,2H3,(H,24,28)/t14-/m1/s1
InChIKeyFYSKMULQTBTIBE-CQSZACIVSA-N
XLogP4.38
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 ≤ 54.38
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

N-[1-(2,4-difluorophenyl)ethyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55319375
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 2206741
N-butan-2-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3388663
2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7876618
N-[1-(2,4-difluorophenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 112775929
N-pentan-3-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2602694
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 92509539
N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784646
1-(2,5-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7168775
N-[1-(2,4-difluorophenyl)ethyl]-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784157
N-benzyl-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2575279
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 112784473

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7168713) is N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)N[C@H](C)c2ccc(F)cc2F)nnc1-c1ccccc1.
What is the InChIKey of N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is FYSKMULQTBTIBE-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20F2N4OS/c1-3-11-27-20(15-7-5-4-6-8-15)25-26-21(27)29-13-19(28)24-14(2)17-10-9-16(22)12-18(17)23/h3-10,12,14H,1,11,13H2,2H3,(H,24,28)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 414.48 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7168713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).