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

C17H19N7O2 — CID 112957087

IUPACethyl 4-[3-(4-cyanoanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cnnc(Nc3ccc(C#N)cc3)n2)CC1
InChIInChI=1S/C17H19N7O2/c1-2-26-17(25)24-9-7-23(8-10-24)15-12-19-22-16(21-15)20-14-5-3-13(11-18)4-6-14/h3-6,12H,2,7-10H2,1H3,(H,20,21,22)
InChIKeySLWDJQCJOKMBBJ-UHFFFAOYSA-N
MW353.39 g/mol
LogP1.77
Rot. Bonds4

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

ethyl 4-[3-(4-cyanoanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate (PubChem CID 112957087) has the molecular formula C17H19N7O2 and a molecular weight of 353.39 g/mol. Its IUPAC name is ethyl 4-[3-(4-cyanoanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-cyanoanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
PubChem CID112957087
Molecular FormulaC17H19N7O2
Molecular Weight353.39 g/mol
Exact Mass353.16
IUPAC Nameethyl 4-[3-(4-cyanoanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cnnc(Nc3ccc(C#N)cc3)n2)CC1
InChIInChI=1S/C17H19N7O2/c1-2-26-17(25)24-9-7-23(8-10-24)15-12-19-22-16(21-15)20-14-5-3-13(11-18)4-6-14/h3-6,12H,2,7-10H2,1H3,(H,20,21,22)
InChIKeySLWDJQCJOKMBBJ-UHFFFAOYSA-N
XLogP1.77
TPSA107.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[3-(4-cyanoanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-piperidin-1-yl-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
CID 112941939
5-(4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
CID 112942691
3-(4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine
CID 112942878
5-N-(3-methoxypropyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112943792
3-N-(3-methoxypropyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112943975
5-morpholin-4-yl-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
CID 112944159
3-morpholin-4-yl-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine
CID 112944305
5-N-(2-morpholin-4-ylethyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112945194
3-N-(2-morpholin-4-ylethyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112945365
5-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
CID 112945895
5-(4-ethylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
CID 112946250
3-(4-ethylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine
CID 112946426

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-cyanoanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(4-cyanoanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate (CID 112957087) is ethyl 4-[3-(4-cyanoanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-cyanoanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-cyanoanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cnnc(Nc3ccc(C#N)cc3)n2)CC1.
What is the InChIKey of ethyl 4-[3-(4-cyanoanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate?
The InChIKey is SLWDJQCJOKMBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O2/c1-2-26-17(25)24-9-7-23(8-10-24)15-12-19-22-16(21-15)20-14-5-3-13(11-18)4-6-14/h3-6,12H,2,7-10H2,1H3,(H,20,21,22).
What are the key properties of ethyl 4-[3-(4-cyanoanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate?
ethyl 4-[3-(4-cyanoanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate has a molecular weight of 353.39 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-cyanoanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112957087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).