3-chloro-N-[1-[5-[(1-chlorocyclopropanecarbonyl)amino]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide

C20H19Cl2N7O4S — CID 167323620

About 3-chloro-N-[1-[5-[(1-chlorocyclopropanecarbonyl)amino]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide

3-chloro-N-[1-[5-[(1-chlorocyclopropanecarbonyl)amino]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide (PubChem CID 167323620) has the molecular formula C20H19Cl2N7O4S and a molecular weight of 524.39 g/mol. Its IUPAC name is 3-chloro-N-[1-[5-[(1-chlorocyclopropanecarbonyl)amino]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[1-[5-[(1-chlorocyclopropanecarbonyl)amino]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide
• PubChem CID: 167323620
• Molecular Formula: C20H19Cl2N7O4S
• Molecular Weight: 524.39 g/mol
• Exact Mass: 523.06
• IUPAC Name: 3-chloro-N-[1-[5-[(1-chlorocyclopropanecarbonyl)amino]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide
• SMILES: CC(NC(=O)c1cc(Cl)cc(S(C)(=O)=O)c1)c1nc(NC(=O)C2(Cl)CC2)nn1-c1ncccn1
• InChI: InChI=1S/C20H19Cl2N7O4S/c1-11(25-16(30)12-8-13(21)10-14(9-12)34(2,32)33)15-26-18(27-17(31)20(22)4-5-20)28-29(15)19-23-6-3-7-24-19/h3,6-11H,4-5H2,1-2H3,(H,25,30)(H,27,28,31)
• InChIKey: ATJMXXFPMJULFR-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 148.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.39
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[5-[(1-chlorocyclopropanecarbonyl)amino]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide?

The IUPAC name of 3-chloro-N-[1-[5-[(1-chlorocyclopropanecarbonyl)amino]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide (CID 167323620) is 3-chloro-N-[1-[5-[(1-chlorocyclopropanecarbonyl)amino]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide.

What is the SMILES notation for 3-chloro-N-[1-[5-[(1-chlorocyclopropanecarbonyl)amino]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide?

The canonical SMILES for 3-chloro-N-[1-[5-[(1-chlorocyclopropanecarbonyl)amino]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide is CC(NC(=O)c1cc(Cl)cc(S(C)(=O)=O)c1)c1nc(NC(=O)C2(Cl)CC2)nn1-c1ncccn1.

What is the InChIKey of 3-chloro-N-[1-[5-[(1-chlorocyclopropanecarbonyl)amino]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide?

The InChIKey is ATJMXXFPMJULFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N7O4S/c1-11(25-16(30)12-8-13(21)10-14(9-12)34(2,32)33)15-26-18(27-17(31)20(22)4-5-20)28-29(15)19-23-6-3-7-24-19/h3,6-11H,4-5H2,1-2H3,(H,25,30)(H,27,28,31).

What are the key properties of 3-chloro-N-[1-[5-[(1-chlorocyclopropanecarbonyl)amino]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide?

3-chloro-N-[1-[5-[(1-chlorocyclopropanecarbonyl)amino]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide has a molecular weight of 524.39 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[1-[5-[(1-chlorocyclopropanecarbonyl)amino]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide is sourced from PubChem (CID 167323620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).