N-(3-acetylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

C25H27ClN4O3S — CID 43884728

About N-(3-acetylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

N-(3-acetylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 43884728) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-(3-acetylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
• PubChem CID: 43884728
• Molecular Formula: C25H27ClN4O3S
• Molecular Weight: 499.04 g/mol
• Exact Mass: 498.15
• IUPAC Name: N-(3-acetylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
• SMILES: C=CCn1c(SC(CC)C(=O)Nc2cccc(C(C)=O)c2)nnc1C(C)Oc1ccccc1Cl
• InChI: InChI=1S/C25H27ClN4O3S/c1-5-14-30-23(17(4)33-21-13-8-7-12-20(21)26)28-29-25(30)34-22(6-2)24(32)27-19-11-9-10-18(15-19)16(3)31/h5,7-13,15,17,22H,1,6,14H2,2-4H3,(H,27,32)
• InChIKey: CULAZWNTBPNXES-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.04
LogP ≤ 5	5.97
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-(3-acetylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?

The IUPAC name of N-(3-acetylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 43884728) is N-(3-acetylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

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

The canonical SMILES for N-(3-acetylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is C=CCn1c(SC(CC)C(=O)Nc2cccc(C(C)=O)c2)nnc1C(C)Oc1ccccc1Cl.

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

The InChIKey is CULAZWNTBPNXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3S/c1-5-14-30-23(17(4)33-21-13-8-7-12-20(21)26)28-29-25(30)34-22(6-2)24(32)27-19-11-9-10-18(15-19)16(3)31/h5,7-13,15,17,22H,1,6,14H2,2-4H3,(H,27,32).

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

N-(3-acetylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 499.04 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 43884728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).