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

C14H14Cl3N5O2 — CID 6391508

IUPAC(Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]but-3-en-2-one
SMILESCOc1ccc(-n2nnnc2/C(=C/N(C)C)C(=O)C(Cl)(Cl)Cl)cc1
InChIInChI=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+
InChIKeyDFUWAYVEXJVHCW-DHZHZOJOSA-N
MW390.66 g/mol
LogP2.51
Rot. Bonds5

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 CID6391508
Molecular FormulaC14H14Cl3N5O2
Molecular Weight390.66 g/mol
Exact Mass389.02
IUPAC Name(Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]but-3-en-2-one
SMILESCOc1ccc(-n2nnnc2/C(=C/N(C)C)C(=O)C(Cl)(Cl)Cl)cc1
InChIInChI=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+
InChIKeyDFUWAYVEXJVHCW-DHZHZOJOSA-N
XLogP2.51
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.66
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).