[(E)-2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate

C16H19BrFN5O3 — CID 175067836

About [(E)-2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate

[(E)-2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate (PubChem CID 175067836) has the molecular formula C16H19BrFN5O3 and a molecular weight of 428.26 g/mol. Its IUPAC name is [(E)-2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate.

Molecular Properties

• Compound Name: [(E)-2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate
• PubChem CID: 175067836
• Molecular Formula: C16H19BrFN5O3
• Molecular Weight: 428.26 g/mol
• Exact Mass: 427.07
• IUPAC Name: [(E)-2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate
• SMILES: CC(C)(C)/C(F)=C(\COC(N)=O)Cn1ncn(-c2cccc(Br)n2)c1=O
• InChI: InChI=1S/C16H19BrFN5O3/c1-16(2,3)13(18)10(8-26-14(19)24)7-23-15(25)22(9-20-23)12-6-4-5-11(17)21-12/h4-6,9H,7-8H2,1-3H3,(H2,19,24)/b13-10+
• InChIKey: DOLYNSVEFXTEHY-JLHYYAGUSA-N
• XLogP: 2.56
• TPSA: 105.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.26
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate?

The IUPAC name of [(E)-2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate (CID 175067836) is [(E)-2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate.

What is the SMILES notation for [(E)-2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate?

The canonical SMILES for [(E)-2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate is CC(C)(C)/C(F)=C(\COC(N)=O)Cn1ncn(-c2cccc(Br)n2)c1=O.

What is the InChIKey of [(E)-2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate?

The InChIKey is DOLYNSVEFXTEHY-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H19BrFN5O3/c1-16(2,3)13(18)10(8-26-14(19)24)7-23-15(25)22(9-20-23)12-6-4-5-11(17)21-12/h4-6,9H,7-8H2,1-3H3,(H2,19,24)/b13-10+.

What are the key properties of [(E)-2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate?

[(E)-2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate has a molecular weight of 428.26 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate is sourced from PubChem (CID 175067836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).