2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide

C21H28N4O2S — CID 46669128

About 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide (PubChem CID 46669128) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide.

Molecular Properties

• Compound Name: 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
• PubChem CID: 46669128
• Molecular Formula: C21H28N4O2S
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.19
• IUPAC Name: 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
• SMILES: C=CCn1c(SCC(=O)NC(c2ccc(OC)cc2)C(C)C)nnc1C1CC1
• InChI: InChI=1S/C21H28N4O2S/c1-5-12-25-20(16-6-7-16)23-24-21(25)28-13-18(26)22-19(14(2)3)15-8-10-17(27-4)11-9-15/h5,8-11,14,16,19H,1,6-7,12-13H2,2-4H3,(H,22,26)
• InChIKey: HNTBGPGDTKGRKR-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.55
LogP ≤ 5	3.96
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 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide?

The IUPAC name of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide (CID 46669128) is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide.

What is the SMILES notation for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide?

The canonical SMILES for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide is C=CCn1c(SCC(=O)NC(c2ccc(OC)cc2)C(C)C)nnc1C1CC1.

What is the InChIKey of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide?

The InChIKey is HNTBGPGDTKGRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-5-12-25-20(16-6-7-16)23-24-21(25)28-13-18(26)22-19(14(2)3)15-8-10-17(27-4)11-9-15/h5,8-11,14,16,19H,1,6-7,12-13H2,2-4H3,(H,22,26).

What are the key properties of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide?

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide has a molecular weight of 400.55 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide is sourced from PubChem (CID 46669128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).