butyl 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetate

C20H17Cl4N3O2 — CID 44571486

IUPACbutyl 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetate
SMILESCCCCOC(=O)Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C20H17Cl4N3O2/c1-2-3-8-29-18(28)11-27-25-19(14-6-4-12(21)9-16(14)23)20(26-27)15-7-5-13(22)10-17(15)24/h4-7,9-10H,2-3,8,11H2,1H3
InChIKeyJHYLDWFPNBXQGK-UHFFFAOYSA-N
MW473.19 g/mol
LogP6.57
Rot. Bonds7

About butyl 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetate

butyl 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetate (PubChem CID 44571486) has the molecular formula C20H17Cl4N3O2 and a molecular weight of 473.19 g/mol. Its IUPAC name is butyl 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetate
PubChem CID44571486
Molecular FormulaC20H17Cl4N3O2
Molecular Weight473.19 g/mol
Exact Mass471.01
IUPAC Namebutyl 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetate
SMILESCCCCOC(=O)Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C20H17Cl4N3O2/c1-2-3-8-29-18(28)11-27-25-19(14-6-4-12(21)9-16(14)23)20(26-27)15-7-5-13(22)10-17(15)24/h4-7,9-10H,2-3,8,11H2,1H3
InChIKeyJHYLDWFPNBXQGK-UHFFFAOYSA-N
XLogP6.57
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.19
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetate 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 butyl 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetate?
The IUPAC name of butyl 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetate (CID 44571486) is butyl 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetate.
What is the SMILES notation for butyl 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetate?
The canonical SMILES for butyl 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetate is CCCCOC(=O)Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of butyl 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetate?
The InChIKey is JHYLDWFPNBXQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl4N3O2/c1-2-3-8-29-18(28)11-27-25-19(14-6-4-12(21)9-16(14)23)20(26-27)15-7-5-13(22)10-17(15)24/h4-7,9-10H,2-3,8,11H2,1H3.
What are the key properties of butyl 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetate?
butyl 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetate has a molecular weight of 473.19 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetate is sourced from PubChem (CID 44571486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).