ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-2H-triazole-4-carboxylate

C14H11F6N3O3 — CID 86601204

IUPACethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]n(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C14H11F6N3O3/c1-2-26-12(25)10-11(24)23(22-21-10)6-7-3-8(13(15,16)17)5-9(4-7)14(18,19)20/h3-5,22H,2,6H2,1H3
InChIKeyDZKCDRMGTPIFCU-UHFFFAOYSA-N
MW383.25 g/mol
LogP2.83
Rot. Bonds4

About ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-2H-triazole-4-carboxylate

ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-2H-triazole-4-carboxylate (PubChem CID 86601204) has the molecular formula C14H11F6N3O3 and a molecular weight of 383.25 g/mol. Its IUPAC name is ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-2H-triazole-4-carboxylate
PubChem CID86601204
Molecular FormulaC14H11F6N3O3
Molecular Weight383.25 g/mol
Exact Mass383.07
IUPAC Nameethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]n(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C14H11F6N3O3/c1-2-26-12(25)10-11(24)23(22-21-10)6-7-3-8(13(15,16)17)5-9(4-7)14(18,19)20/h3-5,22H,2,6H2,1H3
InChIKeyDZKCDRMGTPIFCU-UHFFFAOYSA-N
XLogP2.83
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate
CID 159608029
methyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate
CID 94830102
ethyl (2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-hydroxy-5-oxo-2-propan-2-yl-2H-pyrrole-4-carboxylate
CID 54702686
ethyl 5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxylate
CID 162444726
ethyl 3-oxo-7-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
CID 10062508
ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate
CID 18370574
ethyl 5-[3-methoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399340
ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 87929233
ethyl 3-iodo-5-(trifluoromethyl)pyridine-2-carboxylate
CID 133096652
ethyl 1-(4-chlorophenyl)-5-oxo-2H-triazole-4-carboxylate
CID 2738965
ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylate
CID 169016643
ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate
CID 63381559

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-2H-triazole-4-carboxylate (CID 86601204) is ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]n(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O.
What is the InChIKey of ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-2H-triazole-4-carboxylate?
The InChIKey is DZKCDRMGTPIFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F6N3O3/c1-2-26-12(25)10-11(24)23(22-21-10)6-7-3-8(13(15,16)17)5-9(4-7)14(18,19)20/h3-5,22H,2,6H2,1H3.
What are the key properties of ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-2H-triazole-4-carboxylate?
ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-2H-triazole-4-carboxylate has a molecular weight of 383.25 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-2H-triazole-4-carboxylate is sourced from PubChem (CID 86601204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).