ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate

C15H18N4O2 — CID 103204945

IUPACethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nnc3ccccc3n2)C1
InChIInChI=1S/C15H18N4O2/c1-2-21-14(20)11-6-5-9-19(10-11)15-16-12-7-3-4-8-13(12)17-18-15/h3-4,7-8,11H,2,5-6,9-10H2,1H3
InChIKeyCUTOPIXABFUUOV-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.80
Rot. Bonds3

About ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate

ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate (PubChem CID 103204945) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate
PubChem CID103204945
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Nameethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nnc3ccccc3n2)C1
InChIInChI=1S/C15H18N4O2/c1-2-21-14(20)11-6-5-9-19(10-11)15-16-12-7-3-4-8-13(12)17-18-15/h3-4,7-8,11H,2,5-6,9-10H2,1H3
InChIKeyCUTOPIXABFUUOV-UHFFFAOYSA-N
XLogP1.80
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3S)-1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)piperidine-3-carboxylate
CID 25384219
ethyl 1-(4-carbamoyl-6-phenylpyrimidin-2-yl)piperidine-3-carboxylate
CID 58872663
ethyl 1-phthalazin-1-ylpiperidine-3-carboxylate
CID 60631772
ethyl 1-(6-methyl-2-pyridinyl)piperidine-3-carboxylate
CID 62005482
ethyl 1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylate
CID 91662062
ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate
CID 56731130
ethyl (3R)-1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate
CID 25490906
ethyl 1-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 50840655
ethyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 43180301
methyl 1-(1,2,4-benzotriazin-3-yl)piperidine-4-carboxylate
CID 103204947
ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate
CID 135137910
ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 60725743

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate (CID 103204945) is ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2nnc3ccccc3n2)C1.
What is the InChIKey of ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate?
The InChIKey is CUTOPIXABFUUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-2-21-14(20)11-6-5-9-19(10-11)15-16-12-7-3-4-8-13(12)17-18-15/h3-4,7-8,11H,2,5-6,9-10H2,1H3.
What are the key properties of ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate?
ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate is sourced from PubChem (CID 103204945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).