N-(2-ethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

C25H30N4OS2 — CID 21013807

About N-(2-ethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

N-(2-ethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 21013807) has the molecular formula C25H30N4OS2 and a molecular weight of 466.68 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-(2-ethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
• PubChem CID: 21013807
• Molecular Formula: C25H30N4OS2
• Molecular Weight: 466.68 g/mol
• Exact Mass: 466.19
• IUPAC Name: N-(2-ethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
• SMILES: C=CCn1c(CSc2ccc(C)cc2)nnc1SC(CC)C(=O)Nc1ccccc1CC
• InChI: InChI=1S/C25H30N4OS2/c1-5-16-29-23(17-31-20-14-12-18(4)13-15-20)27-28-25(29)32-22(7-3)24(30)26-21-11-9-8-10-19(21)6-2/h5,8-15,22H,1,6-7,16-17H2,2-4H3,(H,26,30)
• InChIKey: VTEHZHQBTJDZOZ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.68
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
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-(2-ethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?

The IUPAC name of N-(2-ethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 21013807) is N-(2-ethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

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

The canonical SMILES for N-(2-ethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is C=CCn1c(CSc2ccc(C)cc2)nnc1SC(CC)C(=O)Nc1ccccc1CC.

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

The InChIKey is VTEHZHQBTJDZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4OS2/c1-5-16-29-23(17-31-20-14-12-18(4)13-15-20)27-28-25(29)32-22(7-3)24(30)26-21-11-9-8-10-19(21)6-2/h5,8-15,22H,1,6-7,16-17H2,2-4H3,(H,26,30).

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

N-(2-ethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 466.68 g/mol, XLogP of 6.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 21013807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).