2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide

C19H18N6O3S — CID 8916860

About 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide

2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide (PubChem CID 8916860) has the molecular formula C19H18N6O3S and a molecular weight of 410.46 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide
• PubChem CID: 8916860
• Molecular Formula: C19H18N6O3S
• Molecular Weight: 410.46 g/mol
• Exact Mass: 410.12
• IUPAC Name: 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide
• SMILES: Cc1cccc([N+](=O)[O-])c1NC(=O)CSc1nnc(-c2cccnc2)n1C1CC1
• InChI: InChI=1S/C19H18N6O3S/c1-12-4-2-6-15(25(27)28)17(12)21-16(26)11-29-19-23-22-18(24(19)14-7-8-14)13-5-3-9-20-10-13/h2-6,9-10,14H,7-8,11H2,1H3,(H,21,26)
• InChIKey: UUZWSGNXOKFZBR-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 115.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.46
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide?

The IUPAC name of 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide (CID 8916860) is 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide.

What is the SMILES notation for 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide?

The canonical SMILES for 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide is Cc1cccc([N+](=O)[O-])c1NC(=O)CSc1nnc(-c2cccnc2)n1C1CC1.

What is the InChIKey of 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide?

The InChIKey is UUZWSGNXOKFZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3S/c1-12-4-2-6-15(25(27)28)17(12)21-16(26)11-29-19-23-22-18(24(19)14-7-8-14)13-5-3-9-20-10-13/h2-6,9-10,14H,7-8,11H2,1H3,(H,21,26).

What are the key properties of 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide?

2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide has a molecular weight of 410.46 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide is sourced from PubChem (CID 8916860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).