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

C24H24FN5OS — CID 112805473

IUPACN-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)N(CCC#N)c2ccc(C)c(C)c2)nnc1-c1ccccc1F
InChIInChI=1S/C24H24FN5OS/c1-4-13-30-23(20-8-5-6-9-21(20)25)27-28-24(30)32-16-22(31)29(14-7-12-26)19-11-10-17(2)18(3)15-19/h4-6,8-11,15H,1,7,13-14,16H2,2-3H3
InChIKeyBHZNXSOPENKRLK-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.93
Rot. Bonds9

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

N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 112805473) has the molecular formula C24H24FN5OS and a molecular weight of 449.56 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID112805473
Molecular FormulaC24H24FN5OS
Molecular Weight449.56 g/mol
Exact Mass449.17
IUPAC NameN-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)N(CCC#N)c2ccc(C)c(C)c2)nnc1-c1ccccc1F
InChIInChI=1S/C24H24FN5OS/c1-4-13-30-23(20-8-5-6-9-21(20)25)27-28-24(30)32-16-22(31)29(14-7-12-26)19-11-10-17(2)18(3)15-19/h4-6,8-11,15H,1,7,13-14,16H2,2-3H3
InChIKeyBHZNXSOPENKRLK-UHFFFAOYSA-N
XLogP4.93
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.93
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

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
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-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 16541143
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37285834
N-benzhydryl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 112784442
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 46667912
N-(3,4-dimethylphenyl)-N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 112784383
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-methylpentan-2-yl)acetamide
CID 112842521
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46669556
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 42326083
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24569849
N-[(4-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 112784651

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)N(CCC#N)c2ccc(C)c(C)c2)nnc1-c1ccccc1F.
What is the InChIKey of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BHZNXSOPENKRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5OS/c1-4-13-30-23(20-8-5-6-9-21(20)25)27-28-24(30)32-16-22(31)29(14-7-12-26)19-11-10-17(2)18(3)15-19/h4-6,8-11,15H,1,7,13-14,16H2,2-3H3.
What are the key properties of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 449.56 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 112805473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).