ethyl 5-(2-ethylidene-4-fluoropent-3-enyl)-1H-1,2,4-triazole-3-carboxylate

C12H16FN3O2 — CID 123878643

IUPACethyl 5-(2-ethylidene-4-fluoropent-3-enyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCC=C(C=C(C)F)Cc1nc(C(=O)OCC)n[nH]1
InChIInChI=1S/C12H16FN3O2/c1-4-9(6-8(3)13)7-10-14-11(16-15-10)12(17)18-5-2/h4,6H,5,7H2,1-3H3,(H,14,15,16)
InChIKeyGTCLAARCJCUUDN-UHFFFAOYSA-N
MW253.28 g/mol
LogP2.34
Rot. Bonds5

About ethyl 5-(2-ethylidene-4-fluoropent-3-enyl)-1H-1,2,4-triazole-3-carboxylate

ethyl 5-(2-ethylidene-4-fluoropent-3-enyl)-1H-1,2,4-triazole-3-carboxylate (PubChem CID 123878643) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is ethyl 5-(2-ethylidene-4-fluoropent-3-enyl)-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-ethylidene-4-fluoropent-3-enyl)-1H-1,2,4-triazole-3-carboxylate
PubChem CID123878643
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Nameethyl 5-(2-ethylidene-4-fluoropent-3-enyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCC=C(C=C(C)F)Cc1nc(C(=O)OCC)n[nH]1
InChIInChI=1S/C12H16FN3O2/c1-4-9(6-8(3)13)7-10-14-11(16-15-10)12(17)18-5-2/h4,6H,5,7H2,1-3H3,(H,14,15,16)
InChIKeyGTCLAARCJCUUDN-UHFFFAOYSA-N
XLogP2.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate
CID 63356019
ethyl 5-(2-aminoethyl)-1H-1,2,4-triazole-3-carboxylate
CID 10513155
ethyl 5-[2-(methylamino)ethyl]-1H-1,2,4-triazole-3-carboxylate
CID 66288828
ethyl 5-(3-hydroxybutyl)-1H-1,2,4-triazole-3-carboxylate
CID 79200370
ethyl 5-(2-amino-1-hydroxyethyl)-1H-1,2,4-triazole-3-carboxylate
CID 66290073
ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate
CID 63381559
ethyl 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-carboxylate
CID 103212096
ethyl 5-[(2-fluoro-5-phenylphenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 157020899
ethyl 5-(2-aminobutan-2-yl)-1H-1,2,4-triazole-3-carboxylate
CID 79790570
ethyl 5-(thian-4-ylmethyl)-1H-1,2,4-triazole-3-carboxylate
CID 83137629
ethyl 5-(azetidin-3-yl)-1H-1,2,4-triazole-3-carboxylate
CID 79316412
ethyl 5-[(1R)-1-amino-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate
CID 97039094

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-ethylidene-4-fluoropent-3-enyl)-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(2-ethylidene-4-fluoropent-3-enyl)-1H-1,2,4-triazole-3-carboxylate (CID 123878643) is ethyl 5-(2-ethylidene-4-fluoropent-3-enyl)-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-ethylidene-4-fluoropent-3-enyl)-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-ethylidene-4-fluoropent-3-enyl)-1H-1,2,4-triazole-3-carboxylate is CC=C(C=C(C)F)Cc1nc(C(=O)OCC)n[nH]1.
What is the InChIKey of ethyl 5-(2-ethylidene-4-fluoropent-3-enyl)-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is GTCLAARCJCUUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-4-9(6-8(3)13)7-10-14-11(16-15-10)12(17)18-5-2/h4,6H,5,7H2,1-3H3,(H,14,15,16).
What are the key properties of ethyl 5-(2-ethylidene-4-fluoropent-3-enyl)-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-(2-ethylidene-4-fluoropent-3-enyl)-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 253.28 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-ethylidene-4-fluoropent-3-enyl)-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 123878643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).