N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide

C21H19FN4O2S — CID 2105434

IUPACN-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
SMILESC=CCn1c(SCC(=O)NC(=O)Cc2ccccc2)nnc1-c1ccccc1F
InChIInChI=1S/C21H19FN4O2S/c1-2-12-26-20(16-10-6-7-11-17(16)22)24-25-21(26)29-14-19(28)23-18(27)13-15-8-4-3-5-9-15/h2-11H,1,12-14H2,(H,23,27,28)
InChIKeyQCLOKUZRFZGKSY-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.25
Rot. Bonds8

About N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide

N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide (PubChem CID 2105434) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
PubChem CID2105434
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC NameN-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
SMILESC=CCn1c(SCC(=O)NC(=O)Cc2ccccc2)nnc1-c1ccccc1F
InChIInChI=1S/C21H19FN4O2S/c1-2-12-26-20(16-10-6-7-11-17(16)22)24-25-21(26)29-14-19(28)23-18(27)13-15-8-4-3-5-9-15/h2-11H,1,12-14H2,(H,23,27,28)
InChIKeyQCLOKUZRFZGKSY-UHFFFAOYSA-N
XLogP3.25
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(ethylcarbamoyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784522
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 112784473
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 5039036
N-(4-chlorophenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3977427
N-(2-chlorophenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4988859
N-butan-2-yl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784474
N-(3,4-dichlorophenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3918815
3-(2-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 112784520
N-benzyl-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1300129
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide
CID 112784678
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 6495836
N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2234276

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide?
The IUPAC name of N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide (CID 2105434) is N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide.
What is the SMILES notation for N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide?
The canonical SMILES for N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide is C=CCn1c(SCC(=O)NC(=O)Cc2ccccc2)nnc1-c1ccccc1F.
What is the InChIKey of N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide?
The InChIKey is QCLOKUZRFZGKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c1-2-12-26-20(16-10-6-7-11-17(16)22)24-25-21(26)29-14-19(28)23-18(27)13-15-8-4-3-5-9-15/h2-11H,1,12-14H2,(H,23,27,28).
What are the key properties of N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide?
N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide has a molecular weight of 410.47 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide is sourced from PubChem (CID 2105434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).