N-[(4-methylphenyl)methyl]-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H21N5O3S — CID 2673495

About N-[(4-methylphenyl)methyl]-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(4-methylphenyl)methyl]-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2673495) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-methylphenyl)methyl]-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 2673495
• Molecular Formula: C21H21N5O3S
• Molecular Weight: 423.50 g/mol
• Exact Mass: 423.14
• IUPAC Name: N-[(4-methylphenyl)methyl]-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nnc1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C21H21N5O3S/c1-3-12-25-20(17-8-10-18(11-9-17)26(28)29)23-24-21(25)30-14-19(27)22-13-16-6-4-15(2)5-7-16/h3-11H,1,12-14H2,2H3,(H,22,27)
• InChIKey: CIQWJIGXBCNOBA-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.50
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(4-methylphenyl)methyl]-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2673495) is N-[(4-methylphenyl)methyl]-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(4-methylphenyl)methyl]-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nnc1-c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is CIQWJIGXBCNOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-3-12-25-20(17-8-10-18(11-9-17)26(28)29)23-24-21(25)30-14-19(27)22-13-16-6-4-15(2)5-7-16/h3-11H,1,12-14H2,2H3,(H,22,27).

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

N-[(4-methylphenyl)methyl]-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 423.50 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methylphenyl)methyl]-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2673495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).