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

C26H25N5O2S — CID 126366646

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

2-methyl-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 126366646) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-methyl-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 126366646
• Molecular Formula: C26H25N5O2S
• Molecular Weight: 471.59 g/mol
• Exact Mass: 471.17
• IUPAC Name: 2-methyl-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C26H25N5O2S/c1-3-14-31-23(16-27-25(33)22-11-7-4-8-18(22)2)29-30-26(31)34-17-24(32)28-21-13-12-19-9-5-6-10-20(19)15-21/h3-13,15H,1,14,16-17H2,2H3,(H,27,33)(H,28,32)
• InChIKey: DTTXLPOPVVVCQV-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.59
LogP ≤ 5	4.59
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 2-methyl-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of 2-methyl-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 126366646) is 2-methyl-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide.

What is the SMILES notation for 2-methyl-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?

The canonical SMILES for 2-methyl-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide is C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc2ccccc2c1.

What is the InChIKey of 2-methyl-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?

The InChIKey is DTTXLPOPVVVCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-3-14-31-23(16-27-25(33)22-11-7-4-8-18(22)2)29-30-26(31)34-17-24(32)28-21-13-12-19-9-5-6-10-20(19)15-21/h3-13,15H,1,14,16-17H2,2H3,(H,27,33)(H,28,32).

What are the key properties of 2-methyl-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?

2-methyl-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 471.59 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 126366646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).