[(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate

C₁₂H₁₀ClF₂N₇O₂ — CID 155613392

About [(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate

[(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate (PubChem CID 155613392) has the molecular formula C₁₂H₁₀ClF₂N₇O₂ and a molecular weight of 357.71 g/mol. Its IUPAC name is [(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate.

Molecular Properties

• Compound Name: [(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate
• PubChem CID: 155613392
• Molecular Formula: C₁₂H₁₀ClF₂N₇O₂
• Molecular Weight: 357.71 g/mol
• Exact Mass: 357.06
• IUPAC Name: [(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate
• SMILES: [N-]=[N+]=NC[C@@H](OC(N)=O)c1ccc(Cl)c(-n2cnc(C(F)F)n2)c1
• InChI: InChI=1S/C12H10ClF2N7O2/c13-7-2-1-6(9(4-19-21-17)24-12(16)23)3-8(7)22-5-18-11(20-22)10(14)15/h1-3,5,9-10H,4H2,(H2,16,23)/t9-/m1/s1
• InChIKey: RZAFJVSRVKVYCZ-SECBINFHSA-N
• XLogP: 3.31
• TPSA: 131.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.71
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate?

The IUPAC name of [(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate (CID 155613392) is [(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate.

What is the SMILES notation for [(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate?

The canonical SMILES for [(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate is [N-]=[N+]=NC[C@@H](OC(N)=O)c1ccc(Cl)c(-n2cnc(C(F)F)n2)c1.

What is the InChIKey of [(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate?

The InChIKey is RZAFJVSRVKVYCZ-SECBINFHSA-N. The full InChI is InChI=1S/C12H10ClF2N7O2/c13-7-2-1-6(9(4-19-21-17)24-12(16)23)3-8(7)22-5-18-11(20-22)10(14)15/h1-3,5,9-10H,4H2,(H2,16,23)/t9-/m1/s1.

What are the key properties of [(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate?

[(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate has a molecular weight of 357.71 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate is sourced from PubChem (CID 155613392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155613392 — identifiers, structure, computed properties (public domain)

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