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

C22H23FN4OS — CID 112803953

IUPACN-benzyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESC=CCn1c(SC(CC)C(=O)NCc2ccccc2)nnc1-c1ccccc1F
InChIInChI=1S/C22H23FN4OS/c1-3-14-27-20(17-12-8-9-13-18(17)23)25-26-22(27)29-19(4-2)21(28)24-15-16-10-6-5-7-11-16/h3,5-13,19H,1,4,14-15H2,2H3,(H,24,28)
InChIKeyZQJIZMFQKQUCQJ-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.46
Rot. Bonds9

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

N-benzyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 112803953) has the molecular formula C22H23FN4OS and a molecular weight of 410.52 g/mol. Its IUPAC name is N-benzyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID112803953
Molecular FormulaC22H23FN4OS
Molecular Weight410.52 g/mol
Exact Mass410.16
IUPAC NameN-benzyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESC=CCn1c(SC(CC)C(=O)NCc2ccccc2)nnc1-c1ccccc1F
InChIInChI=1S/C22H23FN4OS/c1-3-14-27-20(17-12-8-9-13-18(17)23)25-26-22(27)29-19(4-2)21(28)24-15-16-10-6-5-7-11-16/h3,5-13,19H,1,4,14-15H2,2H3,(H,24,28)
InChIKeyZQJIZMFQKQUCQJ-UHFFFAOYSA-N
XLogP4.46
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-benzyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-benzyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 40882453
N-benzyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55458357
N-benzyl-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55458256
N-(4-ethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112784398
(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylbutanamide
CID 40811077
N-(2-butan-2-ylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112784561
N-benzyl-2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55458827
N-butan-2-yl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784474
N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 2105434
N-(cyclohexylmethyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112784555
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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of N-benzyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 112803953) is N-benzyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-benzyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-benzyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is C=CCn1c(SC(CC)C(=O)NCc2ccccc2)nnc1-c1ccccc1F.
What is the InChIKey of N-benzyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is ZQJIZMFQKQUCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4OS/c1-3-14-27-20(17-12-8-9-13-18(17)23)25-26-22(27)29-19(4-2)21(28)24-15-16-10-6-5-7-11-16/h3,5-13,19H,1,4,14-15H2,2H3,(H,24,28).
What are the key properties of N-benzyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
N-benzyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 410.52 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 112803953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).