(E)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one

C18H15Cl2N5O — CID 2729594

IUPAC(E)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one
SMILESCN(C)/C=C(/C(=O)c1ccc(Cl)c(Cl)c1)c1nnnn1-c1ccccc1
InChIInChI=1S/C18H15Cl2N5O/c1-24(2)11-14(17(26)12-8-9-15(19)16(20)10-12)18-21-22-23-25(18)13-6-4-3-5-7-13/h3-11H,1-2H3/b14-11-
InChIKeyVFUNFWPHNHBBEE-KAMYIIQDSA-N
MW388.26 g/mol
LogP3.75
Rot. Bonds5

About (E)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one

(E)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one (PubChem CID 2729594) has the molecular formula C18H15Cl2N5O and a molecular weight of 388.26 g/mol. Its IUPAC name is (E)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one
PubChem CID2729594
Molecular FormulaC18H15Cl2N5O
Molecular Weight388.26 g/mol
Exact Mass387.07
IUPAC Name(E)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one
SMILESCN(C)/C=C(/C(=O)c1ccc(Cl)c(Cl)c1)c1nnnn1-c1ccccc1
InChIInChI=1S/C18H15Cl2N5O/c1-24(2)11-14(17(26)12-8-9-15(19)16(20)10-12)18-21-22-23-25(18)13-6-4-3-5-7-13/h3-11H,1-2H3/b14-11-
InChIKeyVFUNFWPHNHBBEE-KAMYIIQDSA-N
XLogP3.75
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one (CID 2729594) is (E)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one is CN(C)/C=C(/C(=O)c1ccc(Cl)c(Cl)c1)c1nnnn1-c1ccccc1.
What is the InChIKey of (E)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one?
The InChIKey is VFUNFWPHNHBBEE-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H15Cl2N5O/c1-24(2)11-14(17(26)12-8-9-15(19)16(20)10-12)18-21-22-23-25(18)13-6-4-3-5-7-13/h3-11H,1-2H3/b14-11-.
What are the key properties of (E)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one?
(E)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one has a molecular weight of 388.26 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dichlorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 2729594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).