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

C22H19F6N3O2 — CID 46701655

IUPACbutyl 2-[4,5-bis[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate
SMILESCCCCOC(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19F6N3O2/c1-2-3-12-33-18(32)13-31-20(15-6-10-17(11-7-15)22(26,27)28)19(29-30-31)14-4-8-16(9-5-14)21(23,24)25/h4-11H,2-3,12-13H2,1H3
InChIKeyILKKPNPEJVPRFL-UHFFFAOYSA-N
MW471.40 g/mol
LogP5.99
Rot. Bonds7

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

butyl 2-[4,5-bis[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate (PubChem CID 46701655) has the molecular formula C22H19F6N3O2 and a molecular weight of 471.40 g/mol. Its IUPAC name is butyl 2-[4,5-bis[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[4,5-bis[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate
PubChem CID46701655
Molecular FormulaC22H19F6N3O2
Molecular Weight471.40 g/mol
Exact Mass471.14
IUPAC Namebutyl 2-[4,5-bis[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate
SMILESCCCCOC(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19F6N3O2/c1-2-3-12-33-18(32)13-31-20(15-6-10-17(11-7-15)22(26,27)28)19(29-30-31)14-4-8-16(9-5-14)21(23,24)25/h4-11H,2-3,12-13H2,1H3
InChIKeyILKKPNPEJVPRFL-UHFFFAOYSA-N
XLogP5.99
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 55.99
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[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate?
The IUPAC name of butyl 2-[4,5-bis[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate (CID 46701655) is butyl 2-[4,5-bis[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate.
What is the SMILES notation for butyl 2-[4,5-bis[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate?
The canonical SMILES for butyl 2-[4,5-bis[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate is CCCCOC(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of butyl 2-[4,5-bis[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate?
The InChIKey is ILKKPNPEJVPRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N3O2/c1-2-3-12-33-18(32)13-31-20(15-6-10-17(11-7-15)22(26,27)28)19(29-30-31)14-4-8-16(9-5-14)21(23,24)25/h4-11H,2-3,12-13H2,1H3.
What are the key properties of butyl 2-[4,5-bis[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate?
butyl 2-[4,5-bis[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate has a molecular weight of 471.40 g/mol, XLogP of 5.99, 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-(trifluoromethyl)phenyl]triazol-1-yl]acetate is sourced from PubChem (CID 46701655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).