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

C26H28FN5OS — CID 16541143

IUPAC2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
SMILESC=CCn1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H28FN5OS/c1-5-16-32-24(19-7-9-20(10-8-19)26(2,3)4)29-30-25(32)34-18-23(33)31(17-6-15-28)22-13-11-21(27)12-14-22/h5,7-14H,1,6,16-18H2,2-4H3
InChIKeyZFRKPCDRBPPALB-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.61
Rot. Bonds9

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

2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide (PubChem CID 16541143) has the molecular formula C26H28FN5OS and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
PubChem CID16541143
Molecular FormulaC26H28FN5OS
Molecular Weight477.61 g/mol
Exact Mass477.20
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
SMILESC=CCn1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H28FN5OS/c1-5-16-32-24(19-7-9-20(10-8-19)26(2,3)4)29-30-25(32)34-18-23(33)31(17-6-15-28)22-13-11-21(27)12-14-22/h5,7-14H,1,6,16-18H2,2-4H3
InChIKeyZFRKPCDRBPPALB-UHFFFAOYSA-N
XLogP5.61
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7168672
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
CID 24571297
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide
CID 4794524
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112805473
N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 2088074
N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 16541154
N-(2-cyanoethyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2086128
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 16508345
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2465028
4-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile
CID 7374683
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2575102
2-ethanimidoyl-4-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
CID 7826304

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide (CID 16541143) is 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide is C=CCn1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nnc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide?
The InChIKey is ZFRKPCDRBPPALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5OS/c1-5-16-32-24(19-7-9-20(10-8-19)26(2,3)4)29-30-25(32)34-18-23(33)31(17-6-15-28)22-13-11-21(27)12-14-22/h5,7-14H,1,6,16-18H2,2-4H3.
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide?
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide has a molecular weight of 477.61 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 16541143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).