1-[4-[4-(2,4-dichlorobenzoyl)-5-methyltriazol-1-yl]phenyl]ethanone

C18H13Cl2N3O2 — CID 4555844

IUPAC1-[4-[4-(2,4-dichlorobenzoyl)-5-methyltriazol-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2nnc(C(=O)c3ccc(Cl)cc3Cl)c2C)cc1
InChIInChI=1S/C18H13Cl2N3O2/c1-10-17(18(25)15-8-5-13(19)9-16(15)20)21-22-23(10)14-6-3-12(4-7-14)11(2)24/h3-9H,1-2H3
InChIKeyRUQKJEGQRIFDDM-UHFFFAOYSA-N
MW374.23 g/mol
LogP4.32
Rot. Bonds4

About 1-[4-[4-(2,4-dichlorobenzoyl)-5-methyltriazol-1-yl]phenyl]ethanone

1-[4-[4-(2,4-dichlorobenzoyl)-5-methyltriazol-1-yl]phenyl]ethanone (PubChem CID 4555844) has the molecular formula C18H13Cl2N3O2 and a molecular weight of 374.23 g/mol. Its IUPAC name is 1-[4-[4-(2,4-dichlorobenzoyl)-5-methyltriazol-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(2,4-dichlorobenzoyl)-5-methyltriazol-1-yl]phenyl]ethanone
PubChem CID4555844
Molecular FormulaC18H13Cl2N3O2
Molecular Weight374.23 g/mol
Exact Mass373.04
IUPAC Name1-[4-[4-(2,4-dichlorobenzoyl)-5-methyltriazol-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2nnc(C(=O)c3ccc(Cl)cc3Cl)c2C)cc1
InChIInChI=1S/C18H13Cl2N3O2/c1-10-17(18(25)15-8-5-13(19)9-16(15)20)21-22-23(10)14-6-3-12(4-7-14)11(2)24/h3-9H,1-2H3
InChIKeyRUQKJEGQRIFDDM-UHFFFAOYSA-N
XLogP4.32
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,4-dichlorobenzoyl)-5-methyltriazol-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(2,4-dichlorobenzoyl)-5-methyltriazol-1-yl]phenyl]ethanone (CID 4555844) is 1-[4-[4-(2,4-dichlorobenzoyl)-5-methyltriazol-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(2,4-dichlorobenzoyl)-5-methyltriazol-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(2,4-dichlorobenzoyl)-5-methyltriazol-1-yl]phenyl]ethanone is CC(=O)c1ccc(-n2nnc(C(=O)c3ccc(Cl)cc3Cl)c2C)cc1.
What is the InChIKey of 1-[4-[4-(2,4-dichlorobenzoyl)-5-methyltriazol-1-yl]phenyl]ethanone?
The InChIKey is RUQKJEGQRIFDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O2/c1-10-17(18(25)15-8-5-13(19)9-16(15)20)21-22-23(10)14-6-3-12(4-7-14)11(2)24/h3-9H,1-2H3.
What are the key properties of 1-[4-[4-(2,4-dichlorobenzoyl)-5-methyltriazol-1-yl]phenyl]ethanone?
1-[4-[4-(2,4-dichlorobenzoyl)-5-methyltriazol-1-yl]phenyl]ethanone has a molecular weight of 374.23 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,4-dichlorobenzoyl)-5-methyltriazol-1-yl]phenyl]ethanone is sourced from PubChem (CID 4555844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).