butyl 2-[4,5-bis(3-chloro-4-fluorophenyl)triazol-1-yl]acetate

C20H17Cl2F2N3O2 — CID 59363152

IUPACbutyl 2-[4,5-bis(3-chloro-4-fluorophenyl)triazol-1-yl]acetate
SMILESCCCCOC(=O)Cn1nnc(-c2ccc(F)c(Cl)c2)c1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H17Cl2F2N3O2/c1-2-3-8-29-18(28)11-27-20(13-5-7-17(24)15(22)10-13)19(25-26-27)12-4-6-16(23)14(21)9-12/h4-7,9-10H,2-3,8,11H2,1H3
InChIKeyZULYVBGYWGSIGM-UHFFFAOYSA-N
MW440.28 g/mol
LogP5.54
Rot. Bonds7

About butyl 2-[4,5-bis(3-chloro-4-fluorophenyl)triazol-1-yl]acetate

butyl 2-[4,5-bis(3-chloro-4-fluorophenyl)triazol-1-yl]acetate (PubChem CID 59363152) has the molecular formula C20H17Cl2F2N3O2 and a molecular weight of 440.28 g/mol. Its IUPAC name is butyl 2-[4,5-bis(3-chloro-4-fluorophenyl)triazol-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[4,5-bis(3-chloro-4-fluorophenyl)triazol-1-yl]acetate
PubChem CID59363152
Molecular FormulaC20H17Cl2F2N3O2
Molecular Weight440.28 g/mol
Exact Mass439.07
IUPAC Namebutyl 2-[4,5-bis(3-chloro-4-fluorophenyl)triazol-1-yl]acetate
SMILESCCCCOC(=O)Cn1nnc(-c2ccc(F)c(Cl)c2)c1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H17Cl2F2N3O2/c1-2-3-8-29-18(28)11-27-20(13-5-7-17(24)15(22)10-13)19(25-26-27)12-4-6-16(23)14(21)9-12/h4-7,9-10H,2-3,8,11H2,1H3
InChIKeyZULYVBGYWGSIGM-UHFFFAOYSA-N
XLogP5.54
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.28
LogP ≤ 55.54
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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Frequently Asked Questions

What is the IUPAC name of butyl 2-[4,5-bis(3-chloro-4-fluorophenyl)triazol-1-yl]acetate?
The IUPAC name of butyl 2-[4,5-bis(3-chloro-4-fluorophenyl)triazol-1-yl]acetate (CID 59363152) is butyl 2-[4,5-bis(3-chloro-4-fluorophenyl)triazol-1-yl]acetate.
What is the SMILES notation for butyl 2-[4,5-bis(3-chloro-4-fluorophenyl)triazol-1-yl]acetate?
The canonical SMILES for butyl 2-[4,5-bis(3-chloro-4-fluorophenyl)triazol-1-yl]acetate is CCCCOC(=O)Cn1nnc(-c2ccc(F)c(Cl)c2)c1-c1ccc(F)c(Cl)c1.
What is the InChIKey of butyl 2-[4,5-bis(3-chloro-4-fluorophenyl)triazol-1-yl]acetate?
The InChIKey is ZULYVBGYWGSIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F2N3O2/c1-2-3-8-29-18(28)11-27-20(13-5-7-17(24)15(22)10-13)19(25-26-27)12-4-6-16(23)14(21)9-12/h4-7,9-10H,2-3,8,11H2,1H3.
What are the key properties of butyl 2-[4,5-bis(3-chloro-4-fluorophenyl)triazol-1-yl]acetate?
butyl 2-[4,5-bis(3-chloro-4-fluorophenyl)triazol-1-yl]acetate has a molecular weight of 440.28 g/mol, XLogP of 5.54, 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(3-chloro-4-fluorophenyl)triazol-1-yl]acetate is sourced from PubChem (CID 59363152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).