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

C20H19FN4OS — CID 2575279

IUPACN-benzyl-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN4OS/c1-2-12-25-19(16-8-10-17(21)11-9-16)23-24-20(25)27-14-18(26)22-13-15-6-4-3-5-7-15/h2-11H,1,12-14H2,(H,22,26)
InChIKeyHFVUMGCLTPEXPI-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.68
Rot. Bonds8

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

N-benzyl-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2575279) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is N-benzyl-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2575279
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC NameN-benzyl-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN4OS/c1-2-12-25-19(16-8-10-17(21)11-9-16)23-24-20(25)27-14-18(26)22-13-15-6-4-3-5-7-15/h2-11H,1,12-14H2,(H,22,26)
InChIKeyHFVUMGCLTPEXPI-UHFFFAOYSA-N
XLogP3.68
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.68
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-benzyl-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730313
2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2575147
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 35985704
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-benzyl-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1300129
2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2575092
2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19729738
2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 7876273
N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2602652
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 55465992
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 19729538
N-benzyl-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1307316

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2575279) is N-benzyl-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccc(F)cc1.
What is the InChIKey of N-benzyl-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HFVUMGCLTPEXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4OS/c1-2-12-25-19(16-8-10-17(21)11-9-16)23-24-20(25)27-14-18(26)22-13-15-6-4-3-5-7-15/h2-11H,1,12-14H2,(H,22,26).
What are the key properties of N-benzyl-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 382.46 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2575279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).