ethyl 4-[5-(2,3,4-trifluoroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate

C16H17F3N6O2 — CID 112957184

IUPACethyl 4-[5-(2,3,4-trifluoroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nncc(Nc3ccc(F)c(F)c3F)n2)CC1
InChIInChI=1S/C16H17F3N6O2/c1-2-27-16(26)25-7-5-24(6-8-25)15-22-12(9-20-23-15)21-11-4-3-10(17)13(18)14(11)19/h3-4,9H,2,5-8H2,1H3,(H,21,22,23)
InChIKeyLOAWSAXEQLAEGM-UHFFFAOYSA-N
MW382.35 g/mol
LogP2.31
Rot. Bonds4

About ethyl 4-[5-(2,3,4-trifluoroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate

ethyl 4-[5-(2,3,4-trifluoroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate (PubChem CID 112957184) has the molecular formula C16H17F3N6O2 and a molecular weight of 382.35 g/mol. Its IUPAC name is ethyl 4-[5-(2,3,4-trifluoroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(2,3,4-trifluoroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
PubChem CID112957184
Molecular FormulaC16H17F3N6O2
Molecular Weight382.35 g/mol
Exact Mass382.14
IUPAC Nameethyl 4-[5-(2,3,4-trifluoroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nncc(Nc3ccc(F)c(F)c3F)n2)CC1
InChIInChI=1S/C16H17F3N6O2/c1-2-27-16(26)25-7-5-24(6-8-25)15-22-12(9-20-23-15)21-11-4-3-10(17)13(18)14(11)19/h3-4,9H,2,5-8H2,1H3,(H,21,22,23)
InChIKeyLOAWSAXEQLAEGM-UHFFFAOYSA-N
XLogP2.31
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957089
ethyl 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957135
ethyl 4-[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957153
ethyl 4-[5-(4-methoxycarbonylanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957164
ethyl 4-[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957157
ethyl 4-[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112952493
ethyl 4-[5-[3-(dimethylamino)propylamino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112945459
1-[4-[5-[4-(diethylamino)-2-methylanilino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947157
1-[4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946996
ethyl 4-[3-(2,3,4-trifluoroanilino)propanoyl]piperazine-1-carboxylate
CID 109029120
ethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898067
ethyl 4-[3-oxo-3-(2,3,4-trifluoroanilino)propyl]piperazine-1-carboxylate
CID 109029204

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(2,3,4-trifluoroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(2,3,4-trifluoroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate (CID 112957184) is ethyl 4-[5-(2,3,4-trifluoroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(2,3,4-trifluoroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(2,3,4-trifluoroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nncc(Nc3ccc(F)c(F)c3F)n2)CC1.
What is the InChIKey of ethyl 4-[5-(2,3,4-trifluoroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The InChIKey is LOAWSAXEQLAEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6O2/c1-2-27-16(26)25-7-5-24(6-8-25)15-22-12(9-20-23-15)21-11-4-3-10(17)13(18)14(11)19/h3-4,9H,2,5-8H2,1H3,(H,21,22,23).
What are the key properties of ethyl 4-[5-(2,3,4-trifluoroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
ethyl 4-[5-(2,3,4-trifluoroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate has a molecular weight of 382.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(2,3,4-trifluoroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112957184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).