2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide

C17H15ClF2N6O2S — CID 55421037

About 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide

2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide (PubChem CID 55421037) has the molecular formula C17H15ClF2N6O2S and a molecular weight of 440.86 g/mol. Its IUPAC name is 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide
• PubChem CID: 55421037
• Molecular Formula: C17H15ClF2N6O2S
• Molecular Weight: 440.86 g/mol
• Exact Mass: 440.06
• IUPAC Name: 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide
• SMILES: CC(Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)Nc1cccnc1Cl
• InChI: InChI=1S/C17H15ClF2N6O2S/c1-9(15(27)23-12-3-2-8-22-13(12)18)29-17-25-24-14(26(17)21)10-4-6-11(7-5-10)28-16(19)20/h2-9,16H,21H2,1H3,(H,23,27)
• InChIKey: KXNASRBFZHYRLV-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.86
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide?

The IUPAC name of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide (CID 55421037) is 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide.

What is the SMILES notation for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide?

The canonical SMILES for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide is CC(Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)Nc1cccnc1Cl.

What is the InChIKey of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide?

The InChIKey is KXNASRBFZHYRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N6O2S/c1-9(15(27)23-12-3-2-8-22-13(12)18)29-17-25-24-14(26(17)21)10-4-6-11(7-5-10)28-16(19)20/h2-9,16H,21H2,1H3,(H,23,27).

What are the key properties of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide?

2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide has a molecular weight of 440.86 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide is sourced from PubChem (CID 55421037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).