ethoxycarbonyl 4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]benzoate

C20H14F5N3O5 — CID 118652313

IUPACethoxycarbonyl 4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]benzoate
SMILESCCOC(=O)OC(=O)c1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C20H14F5N3O5/c1-2-31-18(30)32-17(29)13-5-3-12(4-6-13)16-26-11-28(27-16)14-7-9-15(10-8-14)33-20(24,25)19(21,22)23/h3-11H,2H2,1H3
InChIKeyJQRDQAKDSMCXAD-UHFFFAOYSA-N
MW471.34 g/mol
LogP4.78
Rot. Bonds6

About ethoxycarbonyl 4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]benzoate

ethoxycarbonyl 4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]benzoate (PubChem CID 118652313) has the molecular formula C20H14F5N3O5 and a molecular weight of 471.34 g/mol. Its IUPAC name is ethoxycarbonyl 4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]benzoate.

Molecular Properties

Compound Nameethoxycarbonyl 4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]benzoate
PubChem CID118652313
Molecular FormulaC20H14F5N3O5
Molecular Weight471.34 g/mol
Exact Mass471.09
IUPAC Nameethoxycarbonyl 4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]benzoate
SMILESCCOC(=O)OC(=O)c1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C20H14F5N3O5/c1-2-31-18(30)32-17(29)13-5-3-12(4-6-13)16-26-11-28(27-16)14-7-9-15(10-8-14)33-20(24,25)19(21,22)23/h3-11H,2H2,1H3
InChIKeyJQRDQAKDSMCXAD-UHFFFAOYSA-N
XLogP4.78
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid
CID 87430418
O-[[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]hydroxylamine
CID 138680479
ethane;2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727692
2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404204
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727693
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid
CID 137374080
ethyl (E)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate
CID 90443033
3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404144
1-[2-(2,5-dimethylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 121414798
N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-2-(3-propan-2-ylphenyl)acetamide
CID 155373658
1-[[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-(2-propan-2-ylphenyl)urea
CID 118675038
1-(2,4-dimethylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one
CID 152999874

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl 4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]benzoate?
The IUPAC name of ethoxycarbonyl 4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]benzoate (CID 118652313) is ethoxycarbonyl 4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]benzoate.
What is the SMILES notation for ethoxycarbonyl 4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]benzoate?
The canonical SMILES for ethoxycarbonyl 4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]benzoate is CCOC(=O)OC(=O)c1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of ethoxycarbonyl 4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]benzoate?
The InChIKey is JQRDQAKDSMCXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F5N3O5/c1-2-31-18(30)32-17(29)13-5-3-12(4-6-13)16-26-11-28(27-16)14-7-9-15(10-8-14)33-20(24,25)19(21,22)23/h3-11H,2H2,1H3.
What are the key properties of ethoxycarbonyl 4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]benzoate?
ethoxycarbonyl 4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]benzoate has a molecular weight of 471.34 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl 4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]benzoate is sourced from PubChem (CID 118652313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).