2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]acetamide

C24H27ClN6O3S — CID 51857135

About 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]acetamide

2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]acetamide (PubChem CID 51857135) has the molecular formula C24H27ClN6O3S and a molecular weight of 515.04 g/mol. Its IUPAC name is 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]acetamide
• PubChem CID: 51857135
• Molecular Formula: C24H27ClN6O3S
• Molecular Weight: 515.04 g/mol
• Exact Mass: 514.16
• IUPAC Name: 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]acetamide
• SMILES: C=CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)N/N=C(/C)c1ccc(OC)cc1OC
• InChI: InChI=1S/C24H27ClN6O3S/c1-5-12-31-22(14-26-18-8-6-17(25)7-9-18)28-30-24(31)35-15-23(32)29-27-16(2)20-11-10-19(33-3)13-21(20)34-4/h5-11,13,26H,1,12,14-15H2,2-4H3,(H,29,32)/b27-16-
• InChIKey: WBLWWFWTYBTRMT-YUMHPJSZSA-N
• XLogP: 4.38
• TPSA: 102.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.04
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]acetamide?

The IUPAC name of 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]acetamide (CID 51857135) is 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]acetamide.

What is the SMILES notation for 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]acetamide?

The canonical SMILES for 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]acetamide is C=CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)N/N=C(/C)c1ccc(OC)cc1OC.

What is the InChIKey of 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]acetamide?

The InChIKey is WBLWWFWTYBTRMT-YUMHPJSZSA-N. The full InChI is InChI=1S/C24H27ClN6O3S/c1-5-12-31-22(14-26-18-8-6-17(25)7-9-18)28-30-24(31)35-15-23(32)29-27-16(2)20-11-10-19(33-3)13-21(20)34-4/h5-11,13,26H,1,12,14-15H2,2-4H3,(H,29,32)/b27-16-.

What are the key properties of 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]acetamide?

2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]acetamide has a molecular weight of 515.04 g/mol, XLogP of 4.38, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 51857135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).