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

C21H23N5O2S — CID 126065403

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

N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide (PubChem CID 126065403) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
• PubChem CID: 126065403
• Molecular Formula: C21H23N5O2S
• Molecular Weight: 409.52 g/mol
• Exact Mass: 409.16
• IUPAC Name: N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)NCc1nnc(SCC(=O)NCc2ccccc2)n1C
• InChI: InChI=1S/C21H23N5O2S/c1-15-8-6-7-11-17(15)20(28)23-13-18-24-25-21(26(18)2)29-14-19(27)22-12-16-9-4-3-5-10-16/h3-11H,12-14H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: QIXDWQWLTKSTGC-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.52
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide (CID 126065403) is N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide.

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

The canonical SMILES for N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCc1nnc(SCC(=O)NCc2ccccc2)n1C.

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

The InChIKey is QIXDWQWLTKSTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-15-8-6-7-11-17(15)20(28)23-13-18-24-25-21(26(18)2)29-14-19(27)22-12-16-9-4-3-5-10-16/h3-11H,12-14H2,1-2H3,(H,22,27)(H,23,28).

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

N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide has a molecular weight of 409.52 g/mol, XLogP of 2.46, 8 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-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 126065403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).