butyl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate

C20H19Cl2N3O2 — CID 44572043

IUPACbutyl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate
SMILESCCCCOC(=O)Cn1nnc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl2N3O2/c1-2-3-12-27-18(26)13-25-20(15-6-10-17(22)11-7-15)19(23-24-25)14-4-8-16(21)9-5-14/h4-11H,2-3,12-13H2,1H3
InChIKeyKRRCOEFFZZIIOW-UHFFFAOYSA-N
MW404.30 g/mol
LogP5.26
Rot. Bonds7

About butyl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate

butyl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate (PubChem CID 44572043) has the molecular formula C20H19Cl2N3O2 and a molecular weight of 404.30 g/mol. Its IUPAC name is butyl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate
PubChem CID44572043
Molecular FormulaC20H19Cl2N3O2
Molecular Weight404.30 g/mol
Exact Mass403.09
IUPAC Namebutyl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate
SMILESCCCCOC(=O)Cn1nnc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl2N3O2/c1-2-3-12-27-18(26)13-25-20(15-6-10-17(22)11-7-15)19(23-24-25)14-4-8-16(21)9-5-14/h4-11H,2-3,12-13H2,1H3
InChIKeyKRRCOEFFZZIIOW-UHFFFAOYSA-N
XLogP5.26
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.30
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(4,5-bis(2,4-dichlorophenyl)-2H-1,2,3-triazol-2-yl)acetate
CID 44571486
Butyl 2-[4,5-bis(2,4-dichlorophenyl)triazol-1-yl]acetate
CID 44571428
2-[4,5-Bis(4-chlorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone
CID 44572044
Methyl 2-[5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)triazol-1-yl]acetate
CID 76308188
2-[5-(4-Chlorophenyl)-4-(2,4-dichlorophenyl)triazol-1-yl]ethanol
CID 76322703
2-[4,5-bis(2,4-dichlorophenyl)triazol-1-yl]-N-methylideneacetamide
CID 44571484
Butyl 2-[4,5-bis[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate
CID 46701655
Butyl 2-[4-(2-fluorophenyl)-5-phenyltriazol-1-yl]acetate
CID 59363137
Butyl 2-[4,5-bis(3-fluorophenyl)triazol-1-yl]acetate
CID 59363139
Butyl 2-[4-phenyl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate
CID 59363143
Butyl 2-[4,5-bis(3-chloro-4-fluorophenyl)triazol-1-yl]acetate
CID 59363152
2-Methylpropyl 2-[5-phenyl-4-[2-(trifluoromethyl)phenyl]triazol-1-yl]acetate
CID 134313447

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate?
The IUPAC name of butyl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate (CID 44572043) is butyl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate.
What is the SMILES notation for butyl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate?
The canonical SMILES for butyl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate is CCCCOC(=O)Cn1nnc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of butyl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate?
The InChIKey is KRRCOEFFZZIIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2/c1-2-3-12-27-18(26)13-25-20(15-6-10-17(22)11-7-15)19(23-24-25)14-4-8-16(21)9-5-14/h4-11H,2-3,12-13H2,1H3.
What are the key properties of butyl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate?
butyl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate has a molecular weight of 404.30 g/mol, XLogP of 5.26, 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(4-chlorophenyl)triazol-1-yl]acetate is sourced from PubChem (CID 44572043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).