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

C17H19F3N6O2 — CID 112957157

IUPACethyl 4-[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nncc(Nc3ccc(C(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C17H19F3N6O2/c1-2-28-16(27)26-9-7-25(8-10-26)15-23-14(11-21-24-15)22-13-5-3-12(4-6-13)17(18,19)20/h3-6,11H,2,7-10H2,1H3,(H,22,23,24)
InChIKeyJQHAVESXOSFXTA-UHFFFAOYSA-N
MW396.37 g/mol
LogP2.91
Rot. Bonds4

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

ethyl 4-[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate (PubChem CID 112957157) has the molecular formula C17H19F3N6O2 and a molecular weight of 396.37 g/mol. Its IUPAC name is ethyl 4-[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate
PubChem CID112957157
Molecular FormulaC17H19F3N6O2
Molecular Weight396.37 g/mol
Exact Mass396.15
IUPAC Nameethyl 4-[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nncc(Nc3ccc(C(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C17H19F3N6O2/c1-2-28-16(27)26-9-7-25(8-10-26)15-23-14(11-21-24-15)22-13-5-3-12(4-6-13)17(18,19)20/h3-6,11H,2,7-10H2,1H3,(H,22,23,24)
InChIKeyJQHAVESXOSFXTA-UHFFFAOYSA-N
XLogP2.91
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957135
ethyl 4-[5-(4-methoxycarbonylanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957164
3-(4-ethylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine
CID 112946426
ethyl 4-[5-(2,3,4-trifluoroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957184
ethyl 4-[6-(trifluoromethyl)cyclohepta[d]imidazol-2-yl]piperazine-1-carboxylate
CID 54568628
ethyl 4-[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112952493
ethyl 4-[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957153
ethyl 4-[5-[3-(dimethylamino)propylamino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112945459
N-[4-[[3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112946430
ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898016
ethyl 4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxylate
CID 8932175
ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]piperidine-1-carboxylate
CID 112956940

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate (CID 112957157) is ethyl 4-[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nncc(Nc3ccc(C(F)(F)F)cc3)n2)CC1.
What is the InChIKey of ethyl 4-[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The InChIKey is JQHAVESXOSFXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6O2/c1-2-28-16(27)26-9-7-25(8-10-26)15-23-14(11-21-24-15)22-13-5-3-12(4-6-13)17(18,19)20/h3-6,11H,2,7-10H2,1H3,(H,22,23,24).
What are the key properties of ethyl 4-[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
ethyl 4-[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate has a molecular weight of 396.37 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112957157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).