ethyl 1-cyclopentyl-5-[(1E,3Z)-1-(methylideneamino)-2-(trifluoromethyl)penta-1,3-dienyl]-1,2,4-triazole-3-carboxylate

C17H21F3N4O2 — CID 146209739

IUPACethyl 1-cyclopentyl-5-[(1E,3Z)-1-(methylideneamino)-2-(trifluoromethyl)penta-1,3-dienyl]-1,2,4-triazole-3-carboxylate
SMILESC=N/C(=C(\C=C/C)C(F)(F)F)c1nc(C(=O)OCC)nn1C1CCCC1
InChIInChI=1S/C17H21F3N4O2/c1-4-8-12(17(18,19)20)13(21-3)15-22-14(16(25)26-5-2)23-24(15)11-9-6-7-10-11/h4,8,11H,3,5-7,9-10H2,1-2H3/b8-4-,13-12+
InChIKeyQBVMBPGSUPFGPS-ZQGSCZMJSA-N
MW370.38 g/mol
LogP4.12
Rot. Bonds6

About ethyl 1-cyclopentyl-5-[(1E,3Z)-1-(methylideneamino)-2-(trifluoromethyl)penta-1,3-dienyl]-1,2,4-triazole-3-carboxylate

ethyl 1-cyclopentyl-5-[(1E,3Z)-1-(methylideneamino)-2-(trifluoromethyl)penta-1,3-dienyl]-1,2,4-triazole-3-carboxylate (PubChem CID 146209739) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is ethyl 1-cyclopentyl-5-[(1E,3Z)-1-(methylideneamino)-2-(trifluoromethyl)penta-1,3-dienyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopentyl-5-[(1E,3Z)-1-(methylideneamino)-2-(trifluoromethyl)penta-1,3-dienyl]-1,2,4-triazole-3-carboxylate
PubChem CID146209739
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC Nameethyl 1-cyclopentyl-5-[(1E,3Z)-1-(methylideneamino)-2-(trifluoromethyl)penta-1,3-dienyl]-1,2,4-triazole-3-carboxylate
SMILESC=N/C(=C(\C=C/C)C(F)(F)F)c1nc(C(=O)OCC)nn1C1CCCC1
InChIInChI=1S/C17H21F3N4O2/c1-4-8-12(17(18,19)20)13(21-3)15-22-14(16(25)26-5-2)23-24(15)11-9-6-7-10-11/h4,8,11H,3,5-7,9-10H2,1-2H3/b8-4-,13-12+
InChIKeyQBVMBPGSUPFGPS-ZQGSCZMJSA-N
XLogP4.12
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-cyclopentyl-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3-carboxylate
CID 134442667
ethyl 5-amino-4-bromo-1-cyclopentylpyrazole-3-carboxylate
CID 112707157
ethyl 1-methyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-carboxylate
CID 104622708
diethyl 1-cyclopentylpyrazole-3,5-dicarboxylate
CID 125461582
ethyl 5-(1,1-dioxothian-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 113422475
ethane;ethyl 5-bromo-1-cyclopentylpyrazole-3-carboxylate
CID 145329445
ethyl (5R,7R)-7-hydroxy-5-propyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
CID 137408402
ethyl 1-cyclohexyl-5-methylpyrazole-4-carboxylate
CID 58861401
butane;ethane;ethyl 1-cyclohexyl-5-ethylpyrazole-3-carboxylate
CID 143116712
ethyl 5-arsanyl-1-cyclohexylpyrazole-4-carboxylate
CID 173179527
ethyl 3-amino-1-cyclopentylpyrazole-4-carboxylate
CID 23113343
1-(1-cyclohexyl-3,5-diethylpyrazol-4-yl)-2,2,2-trifluoroethanone
CID 82699740

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopentyl-5-[(1E,3Z)-1-(methylideneamino)-2-(trifluoromethyl)penta-1,3-dienyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-cyclopentyl-5-[(1E,3Z)-1-(methylideneamino)-2-(trifluoromethyl)penta-1,3-dienyl]-1,2,4-triazole-3-carboxylate (CID 146209739) is ethyl 1-cyclopentyl-5-[(1E,3Z)-1-(methylideneamino)-2-(trifluoromethyl)penta-1,3-dienyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopentyl-5-[(1E,3Z)-1-(methylideneamino)-2-(trifluoromethyl)penta-1,3-dienyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopentyl-5-[(1E,3Z)-1-(methylideneamino)-2-(trifluoromethyl)penta-1,3-dienyl]-1,2,4-triazole-3-carboxylate is C=N/C(=C(\C=C/C)C(F)(F)F)c1nc(C(=O)OCC)nn1C1CCCC1.
What is the InChIKey of ethyl 1-cyclopentyl-5-[(1E,3Z)-1-(methylideneamino)-2-(trifluoromethyl)penta-1,3-dienyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is QBVMBPGSUPFGPS-ZQGSCZMJSA-N. The full InChI is InChI=1S/C17H21F3N4O2/c1-4-8-12(17(18,19)20)13(21-3)15-22-14(16(25)26-5-2)23-24(15)11-9-6-7-10-11/h4,8,11H,3,5-7,9-10H2,1-2H3/b8-4-,13-12+.
What are the key properties of ethyl 1-cyclopentyl-5-[(1E,3Z)-1-(methylideneamino)-2-(trifluoromethyl)penta-1,3-dienyl]-1,2,4-triazole-3-carboxylate?
ethyl 1-cyclopentyl-5-[(1E,3Z)-1-(methylideneamino)-2-(trifluoromethyl)penta-1,3-dienyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 370.38 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopentyl-5-[(1E,3Z)-1-(methylideneamino)-2-(trifluoromethyl)penta-1,3-dienyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 146209739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).