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

C21H27FN4OS — CID 112784526

IUPACN-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
SMILESC=CCn1c(SC(C)C(=O)N(C)C2CCCCC2)nnc1-c1ccccc1F
InChIInChI=1S/C21H27FN4OS/c1-4-14-26-19(17-12-8-9-13-18(17)22)23-24-21(26)28-15(2)20(27)25(3)16-10-6-5-7-11-16/h4,8-9,12-13,15-16H,1,5-7,10-11,14H2,2-3H3
InChIKeyCNAOYIYDZZIRNO-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.54
Rot. Bonds7

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

N-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide (PubChem CID 112784526) has the molecular formula C21H27FN4OS and a molecular weight of 402.54 g/mol. Its IUPAC name is N-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
PubChem CID112784526
Molecular FormulaC21H27FN4OS
Molecular Weight402.54 g/mol
Exact Mass402.19
IUPAC NameN-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
SMILESC=CCn1c(SC(C)C(=O)N(C)C2CCCCC2)nnc1-c1ccccc1F
InChIInChI=1S/C21H27FN4OS/c1-4-14-26-19(17-12-8-9-13-18(17)22)23-24-21(26)28-15(2)20(27)25(3)16-10-6-5-7-11-16/h4,8-9,12-13,15-16H,1,5-7,10-11,14H2,2-3H3
InChIKeyCNAOYIYDZZIRNO-UHFFFAOYSA-N
XLogP4.54
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.54
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-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 112784683
N-cyclohexyl-N-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78764133
N-(cyclohexylmethyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112784555
N-(4-ethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112784398
N-[1-(4-fluorophenyl)ethyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112784598
N-(2-acetylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112797690
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 112784473
N-cyclohexyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7516107
N-(1-adamantylcarbamoyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112771192
4-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 112797656
N-[(3-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 46674867
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

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-methylpropanamide?
The IUPAC name of N-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide (CID 112784526) is N-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide.
What is the SMILES notation for N-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
The canonical SMILES for N-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide is C=CCn1c(SC(C)C(=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-methylpropanamide?
The InChIKey is CNAOYIYDZZIRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4OS/c1-4-14-26-19(17-12-8-9-13-18(17)22)23-24-21(26)28-15(2)20(27)25(3)16-10-6-5-7-11-16/h4,8-9,12-13,15-16H,1,5-7,10-11,14H2,2-3H3.
What are the key properties of N-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
N-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide has a molecular weight of 402.54 g/mol, XLogP of 4.54, 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-methylpropanamide is sourced from PubChem (CID 112784526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).