5-(4-chlorophenyl)-2-[[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]methyl]-4-prop-2-enyl-1,2,4-triazol-3-one

C22H18Cl3N5O — CID 53378729

IUPAC5-(4-chlorophenyl)-2-[[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]methyl]-4-prop-2-enyl-1,2,4-triazol-3-one
SMILESC=CCn1c(-c2ccc(Cl)cc2)nn(Cc2cncn2Cc2c(Cl)cccc2Cl)c1=O
InChIInChI=1S/C22H18Cl3N5O/c1-2-10-29-21(15-6-8-16(23)9-7-15)27-30(22(29)31)12-17-11-26-14-28(17)13-18-19(24)4-3-5-20(18)25/h2-9,11,14H,1,10,12-13H2
InChIKeyDZLVFBJJFCQVAT-UHFFFAOYSA-N
MW474.78 g/mol
LogP5.15
Rot. Bonds7

About 5-(4-chlorophenyl)-2-[[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]methyl]-4-prop-2-enyl-1,2,4-triazol-3-one

5-(4-chlorophenyl)-2-[[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]methyl]-4-prop-2-enyl-1,2,4-triazol-3-one (PubChem CID 53378729) has the molecular formula C22H18Cl3N5O and a molecular weight of 474.78 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]methyl]-4-prop-2-enyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]methyl]-4-prop-2-enyl-1,2,4-triazol-3-one
PubChem CID53378729
Molecular FormulaC22H18Cl3N5O
Molecular Weight474.78 g/mol
Exact Mass473.06
IUPAC Name5-(4-chlorophenyl)-2-[[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]methyl]-4-prop-2-enyl-1,2,4-triazol-3-one
SMILESC=CCn1c(-c2ccc(Cl)cc2)nn(Cc2cncn2Cc2c(Cl)cccc2Cl)c1=O
InChIInChI=1S/C22H18Cl3N5O/c1-2-10-29-21(15-6-8-16(23)9-7-15)27-30(22(29)31)12-17-11-26-14-28(17)13-18-19(24)4-3-5-20(18)25/h2-9,11,14H,1,10,12-13H2
InChIKeyDZLVFBJJFCQVAT-UHFFFAOYSA-N
XLogP5.15
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.78
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]methyl]-4-prop-2-enyl-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]methyl]-4-prop-2-enyl-1,2,4-triazol-3-one (CID 53378729) is 5-(4-chlorophenyl)-2-[[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]methyl]-4-prop-2-enyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]methyl]-4-prop-2-enyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]methyl]-4-prop-2-enyl-1,2,4-triazol-3-one is C=CCn1c(-c2ccc(Cl)cc2)nn(Cc2cncn2Cc2c(Cl)cccc2Cl)c1=O.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]methyl]-4-prop-2-enyl-1,2,4-triazol-3-one?
The InChIKey is DZLVFBJJFCQVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3N5O/c1-2-10-29-21(15-6-8-16(23)9-7-15)27-30(22(29)31)12-17-11-26-14-28(17)13-18-19(24)4-3-5-20(18)25/h2-9,11,14H,1,10,12-13H2.
What are the key properties of 5-(4-chlorophenyl)-2-[[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]methyl]-4-prop-2-enyl-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-[[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]methyl]-4-prop-2-enyl-1,2,4-triazol-3-one has a molecular weight of 474.78 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]methyl]-4-prop-2-enyl-1,2,4-triazol-3-one is sourced from PubChem (CID 53378729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).