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

C25H29N5O2S — CID 126371403

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

N-[[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide (PubChem CID 126371403) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is N-[[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
• PubChem CID: 126371403
• Molecular Formula: C25H29N5O2S
• Molecular Weight: 463.61 g/mol
• Exact Mass: 463.20
• IUPAC Name: N-[[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
• SMILES: C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1c(C)cccc1CC
• InChI: InChI=1S/C25H29N5O2S/c1-5-14-30-21(15-26-24(32)20-12-10-17(3)11-13-20)28-29-25(30)33-16-22(31)27-23-18(4)8-7-9-19(23)6-2/h5,7-13H,1,6,14-16H2,2-4H3,(H,26,32)(H,27,31)
• InChIKey: VKOWXSRABNZVQA-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.61
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide?

The IUPAC name of 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) is N-[[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide.

What is the SMILES notation for N-[[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide?

The canonical SMILES for N-[[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide is C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1c(C)cccc1CC.

What is the InChIKey of N-[[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide?

The InChIKey is VKOWXSRABNZVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-5-14-30-21(15-26-24(32)20-12-10-17(3)11-13-20)28-29-25(30)33-16-22(31)27-23-18(4)8-7-9-19(23)6-2/h5,7-13H,1,6,14-16H2,2-4H3,(H,26,32)(H,27,31).

What are the key properties of N-[[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide?

N-[[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide has a molecular weight of 463.61 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 126371403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).