N-[[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide

C23H25N5O2S — CID 126355219

IUPACN-[[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESC=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C23H25N5O2S/c1-4-13-28-19(14-24-22(30)18-11-6-5-7-12-18)26-27-23(28)31-15-20(29)25-21-16(2)9-8-10-17(21)3/h4-12H,1,13-15H2,2-3H3,(H,24,30)(H,25,29)
InChIKeyPSSJRIBBRQSLQG-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.74
Rot. Bonds9

About N-[[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide

N-[[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 126355219) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID126355219
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC NameN-[[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESC=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C23H25N5O2S/c1-4-13-28-19(14-24-22(30)18-11-6-5-7-12-18)26-27-23(28)31-15-20(29)25-21-16(2)9-8-10-17(21)3/h4-12H,1,13-15H2,2-3H3,(H,24,30)(H,25,29)
InChIKeyPSSJRIBBRQSLQG-UHFFFAOYSA-N
XLogP3.74
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 1294974
3-chloro-N-[[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 21379238
N-[[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
CID 126371403
N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126339682
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126357819
N-[[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide
CID 126364225
2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 4637714
N-[[5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126364459
N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 1296048
N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126348156
N-[[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360125
N-[[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126348017

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of N-[[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 126355219) is N-[[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for N-[[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide is C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1c(C)cccc1C.
What is the InChIKey of N-[[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is PSSJRIBBRQSLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-4-13-28-19(14-24-22(30)18-11-6-5-7-12-18)26-27-23(28)31-15-20(29)25-21-16(2)9-8-10-17(21)3/h4-12H,1,13-15H2,2-3H3,(H,24,30)(H,25,29).
What are the key properties of N-[[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?
N-[[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 435.55 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 126355219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).