ethyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole-4-carboxylate

C12H8F5N3O2 — CID 139174134

IUPACethyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cnnn1Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H8F5N3O2/c1-2-22-12(21)6-3-18-19-20(6)4-5-7(13)9(15)11(17)10(16)8(5)14/h3H,2,4H2,1H3
InChIKeyBCEVNMCGRMLPKA-UHFFFAOYSA-N
MW321.21 g/mol
LogP2.20
Rot. Bonds4

About ethyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole-4-carboxylate

ethyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole-4-carboxylate (PubChem CID 139174134) has the molecular formula C12H8F5N3O2 and a molecular weight of 321.21 g/mol. Its IUPAC name is ethyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole-4-carboxylate
PubChem CID139174134
Molecular FormulaC12H8F5N3O2
Molecular Weight321.21 g/mol
Exact Mass321.05
IUPAC Nameethyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cnnn1Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H8F5N3O2/c1-2-22-12(21)6-3-18-19-20(6)4-5-7(13)9(15)11(17)10(16)8(5)14/h3H,2,4H2,1H3
InChIKeyBCEVNMCGRMLPKA-UHFFFAOYSA-N
XLogP2.20
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole-4-carboxylate (CID 139174134) is ethyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1cnnn1Cc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ethyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole-4-carboxylate?
The InChIKey is BCEVNMCGRMLPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F5N3O2/c1-2-22-12(21)6-3-18-19-20(6)4-5-7(13)9(15)11(17)10(16)8(5)14/h3H,2,4H2,1H3.
What are the key properties of ethyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole-4-carboxylate?
ethyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole-4-carboxylate has a molecular weight of 321.21 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 139174134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).