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

C14H24N6O2 — CID 112940126

IUPACethyl 4-[3-(butylamino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
SMILESCCCCNc1nncc(N2CCN(C(=O)OCC)CC2)n1
InChIInChI=1S/C14H24N6O2/c1-3-5-6-15-13-17-12(11-16-18-13)19-7-9-20(10-8-19)14(21)22-4-2/h11H,3-10H2,1-2H3,(H,15,17,18)
InChIKeyRBDXILNHZRNKTQ-UHFFFAOYSA-N
MW308.39 g/mol
LogP1.36
Rot. Bonds6

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

ethyl 4-[3-(butylamino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate (PubChem CID 112940126) has the molecular formula C14H24N6O2 and a molecular weight of 308.39 g/mol. Its IUPAC name is ethyl 4-[3-(butylamino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(butylamino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
PubChem CID112940126
Molecular FormulaC14H24N6O2
Molecular Weight308.39 g/mol
Exact Mass308.20
IUPAC Nameethyl 4-[3-(butylamino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
SMILESCCCCNc1nncc(N2CCN(C(=O)OCC)CC2)n1
InChIInChI=1S/C14H24N6O2/c1-3-5-6-15-13-17-12(11-16-18-13)19-7-9-20(10-8-19)14(21)22-4-2/h11H,3-10H2,1-2H3,(H,15,17,18)
InChIKeyRBDXILNHZRNKTQ-UHFFFAOYSA-N
XLogP1.36
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Boc-piperazin-1-yl)-3-chloro[1,2,4]triazine
CID 57674186
1-(3-Morpholin-4-ylpropyl)-3-(1,2,4-triazin-6-yl)urea
CID 67042398
Tert-butyl 4-(1,2,4-triazin-5-yl)piperazine-1-carboxylate
CID 69000185
tert-Butyl (1-(5-amino-1,2,4-triazin-3-yl)-4-methylpiperidin-4-yl)carbamate
CID 118249026
tert-butyl N-[[1-(5-amino-1,2,4-triazin-3-yl)-4-methylpiperidin-4-yl]methyl]carbamate
CID 132250052
1,1-Dimethylethyl 4-[5-(trimethylstannyl)-1,2,4-triazin-3-yl]-1-piperazinecarboxylate
CID 140773097
1-[4-[5-(Oxetan-3-ylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 144656075
tert-butyl N-[1-(5-amino-1,2,4-triazin-3-yl)-4-methylpiperidin-4-yl]carbamate;ethane
CID 144887381
[1-(5-Amino-1,2,4-triazin-3-yl)-4-methylpiperidin-4-yl]methylcarbamic acid
CID 146563064
Tert-butyl 4-(1,2,4-triazin-6-yl)piperazine-1-carboxylate
CID 174549257
[1-(5-Amino-1,2,4-triazin-3-yl)-4-methylpiperidin-4-yl]methyl carbamate
CID 175184470
[1-(5-Amino-1,2,4-triazin-3-yl)-4-methylpiperidin-4-yl] carbamate
CID 175184475

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(butylamino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(butylamino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate (CID 112940126) is ethyl 4-[3-(butylamino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(butylamino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(butylamino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate is CCCCNc1nncc(N2CCN(C(=O)OCC)CC2)n1.
What is the InChIKey of ethyl 4-[3-(butylamino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate?
The InChIKey is RBDXILNHZRNKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O2/c1-3-5-6-15-13-17-12(11-16-18-13)19-7-9-20(10-8-19)14(21)22-4-2/h11H,3-10H2,1-2H3,(H,15,17,18).
What are the key properties of ethyl 4-[3-(butylamino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate?
ethyl 4-[3-(butylamino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate has a molecular weight of 308.39 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(butylamino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112940126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).