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

C20H25FN4OS — CID 112784683

IUPACN-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESC=CCn1c(SCC(=O)N(C)C2CCCCC2)nnc1-c1ccccc1F
InChIInChI=1S/C20H25FN4OS/c1-3-13-25-19(16-11-7-8-12-17(16)21)22-23-20(25)27-14-18(26)24(2)15-9-5-4-6-10-15/h3,7-8,11-12,15H,1,4-6,9-10,13-14H2,2H3
InChIKeyVRDRETHBDXSDIF-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.15
Rot. Bonds7

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

N-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 112784683) has the molecular formula C20H25FN4OS and a molecular weight of 388.51 g/mol. Its IUPAC name is N-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID112784683
Molecular FormulaC20H25FN4OS
Molecular Weight388.51 g/mol
Exact Mass388.17
IUPAC NameN-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESC=CCn1c(SCC(=O)N(C)C2CCCCC2)nnc1-c1ccccc1F
InChIInChI=1S/C20H25FN4OS/c1-3-13-25-19(16-11-7-8-12-17(16)21)22-23-20(25)27-14-18(26)24(2)15-9-5-4-6-10-15/h3,7-8,11-12,15H,1,4-6,9-10,13-14H2,2H3
InChIKeyVRDRETHBDXSDIF-UHFFFAOYSA-N
XLogP4.15
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7516107
N-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 112784526
N-benzhydryl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 112784442
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7024045
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-[(4-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 112784651
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-propan-2-ylacetamide
CID 112784473
3-(2-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 112784520
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 5039036
N-(cyclohexylmethyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112784555
1-(4-benzylpiperidin-1-yl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112784639

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 112784683) is N-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is C=CCn1c(SCC(=O)N(C)C2CCCCC2)nnc1-c1ccccc1F.
What is the InChIKey of N-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is VRDRETHBDXSDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4OS/c1-3-13-25-19(16-11-7-8-12-17(16)21)22-23-20(25)27-14-18(26)24(2)15-9-5-4-6-10-15/h3,7-8,11-12,15H,1,4-6,9-10,13-14H2,2H3.
What are the key properties of N-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
N-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 388.51 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 112784683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).