N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide

C23H25N5O2S — CID 1296048

IUPACN-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
SMILESC=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C23H25N5O2S/c1-3-12-28-20(15-25-22(30)19-11-7-8-17(2)13-19)26-27-23(28)31-16-21(29)24-14-18-9-5-4-6-10-18/h3-11,13H,1,12,14-16H2,2H3,(H,24,29)(H,25,30)
InChIKeyCWSHBBSLGLZBMG-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.11
Rot. Bonds10

About N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide

N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide (PubChem CID 1296048) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
PubChem CID1296048
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC NameN-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
SMILESC=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C23H25N5O2S/c1-3-12-28-20(15-25-22(30)19-11-7-8-17(2)13-19)26-27-23(28)31-16-21(29)24-14-18-9-5-4-6-10-18/h3-11,13H,1,12,14-16H2,2H3,(H,24,29)(H,25,30)
InChIKeyCWSHBBSLGLZBMG-UHFFFAOYSA-N
XLogP3.11
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide 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

N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 2937644
N-[[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126348017
N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126348156
methyl 2-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126355867
N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126357379
N-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126358454
N-[[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126362420
3-methyl-N-[[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126362321
3-methyl-N-[[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 1297321
N-[[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126355219
N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 4618864
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 6495155

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
The IUPAC name of N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide (CID 1296048) is N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide.
What is the SMILES notation for N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
The canonical SMILES for N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide is C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)NCc1ccccc1.
What is the InChIKey of N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
The InChIKey is CWSHBBSLGLZBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-3-12-28-20(15-25-22(30)19-11-7-8-17(2)13-19)26-27-23(28)31-16-21(29)24-14-18-9-5-4-6-10-18/h3-11,13H,1,12,14-16H2,2H3,(H,24,29)(H,25,30).
What are the key properties of N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide has a molecular weight of 435.55 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 1296048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).