N-(4-ethoxyphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

C24H28N4O2S2 — CID 21012810

About N-(4-ethoxyphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

N-(4-ethoxyphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 21012810) has the molecular formula C24H28N4O2S2 and a molecular weight of 468.65 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
• PubChem CID: 21012810
• Molecular Formula: C24H28N4O2S2
• Molecular Weight: 468.65 g/mol
• Exact Mass: 468.17
• IUPAC Name: N-(4-ethoxyphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
• SMILES: C=CCn1c(CSc2ccccc2)nnc1SC(CC)C(=O)Nc1ccc(OCC)cc1
• InChI: InChI=1S/C24H28N4O2S2/c1-4-16-28-22(17-31-20-10-8-7-9-11-20)26-27-24(28)32-21(5-2)23(29)25-18-12-14-19(15-13-18)30-6-3/h4,7-15,21H,1,5-6,16-17H2,2-3H3,(H,25,29)
• InChIKey: URPDUVKEKOJSHK-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.65
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?

The IUPAC name of N-(4-ethoxyphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 21012810) is N-(4-ethoxyphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

What is the SMILES notation for N-(4-ethoxyphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?

The canonical SMILES for N-(4-ethoxyphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is C=CCn1c(CSc2ccccc2)nnc1SC(CC)C(=O)Nc1ccc(OCC)cc1.

What is the InChIKey of N-(4-ethoxyphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?

The InChIKey is URPDUVKEKOJSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S2/c1-4-16-28-22(17-31-20-10-8-7-9-11-20)26-27-24(28)32-21(5-2)23(29)25-18-12-14-19(15-13-18)30-6-3/h4,7-15,21H,1,5-6,16-17H2,2-3H3,(H,25,29).

What are the key properties of N-(4-ethoxyphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?

N-(4-ethoxyphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 468.65 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 21012810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).