(Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]but-3-en-2-one

C₁₄H₁₄Cl₃N₅O₂ — CID 6391508

About (Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]but-3-en-2-one

(Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]but-3-en-2-one (PubChem CID 6391508) has the molecular formula C₁₄H₁₄Cl₃N₅O₂ and a molecular weight of 390.66 g/mol. Its IUPAC name is (Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: (Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]but-3-en-2-one
• PubChem CID: 6391508
• Molecular Formula: C₁₄H₁₄Cl₃N₅O₂
• Molecular Weight: 390.66 g/mol
• Exact Mass: 389.02
• IUPAC Name: (Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]but-3-en-2-one
• SMILES: COc1ccc(-n2nnnc2/C(=C/N(C)C)C(=O)C(Cl)(Cl)Cl)cc1
• InChI: InChI=1S/C14H14Cl3N5O2/c1-21(2)8-11(12(23)14(15,16)17)13-18-19-20-22(13)9-4-6-10(24-3)7-5-9/h4-8H,1-3H3/b11-8+
• InChIKey: DFUWAYVEXJVHCW-DHZHZOJOSA-N
• XLogP: 2.51
• TPSA: 73.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.66
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]but-3-en-2-one?

The IUPAC name of (Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]but-3-en-2-one (CID 6391508) is (Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]but-3-en-2-one.

What is the SMILES notation for (Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]but-3-en-2-one?

The canonical SMILES for (Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]but-3-en-2-one is COc1ccc(-n2nnnc2/C(=C/N(C)C)C(=O)C(Cl)(Cl)Cl)cc1.

What is the InChIKey of (Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]but-3-en-2-one?

The InChIKey is DFUWAYVEXJVHCW-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H14Cl3N5O2/c1-21(2)8-11(12(23)14(15,16)17)13-18-19-20-22(13)9-4-6-10(24-3)7-5-9/h4-8H,1-3H3/b11-8+.

What are the key properties of (Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]but-3-en-2-one?

(Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]but-3-en-2-one has a molecular weight of 390.66 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]but-3-en-2-one is sourced from PubChem (CID 6391508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6391508 — identifiers, structure, computed properties (public domain)

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