ethyl (3S)-1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)piperidine-3-carboxylate

C21H22N4O2 — CID 25384219

IUPACethyl (3S)-1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2nncc(-c3cccc4ccccc34)n2)C1
InChIInChI=1S/C21H22N4O2/c1-2-27-20(26)16-9-6-12-25(14-16)21-23-19(13-22-24-21)18-11-5-8-15-7-3-4-10-17(15)18/h3-5,7-8,10-11,13,16H,2,6,9,12,14H2,1H3/t16-/m0/s1
InChIKeyFXHJLBMRFQYSSW-INIZCTEOSA-N
MW362.43 g/mol
LogP3.47
Rot. Bonds4

About ethyl (3S)-1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)piperidine-3-carboxylate

ethyl (3S)-1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)piperidine-3-carboxylate (PubChem CID 25384219) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl (3S)-1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)piperidine-3-carboxylate
PubChem CID25384219
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Nameethyl (3S)-1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2nncc(-c3cccc4ccccc34)n2)C1
InChIInChI=1S/C21H22N4O2/c1-2-27-20(26)16-9-6-12-25(14-16)21-23-19(13-22-24-21)18-11-5-8-15-7-3-4-10-17(15)18/h3-5,7-8,10-11,13,16H,2,6,9,12,14H2,1H3/t16-/m0/s1
InChIKeyFXHJLBMRFQYSSW-INIZCTEOSA-N
XLogP3.47
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)piperidine-3-carboxylate (CID 25384219) is ethyl (3S)-1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2nncc(-c3cccc4ccccc34)n2)C1.
What is the InChIKey of ethyl (3S)-1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)piperidine-3-carboxylate?
The InChIKey is FXHJLBMRFQYSSW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-2-27-20(26)16-9-6-12-25(14-16)21-23-19(13-22-24-21)18-11-5-8-15-7-3-4-10-17(15)18/h3-5,7-8,10-11,13,16H,2,6,9,12,14H2,1H3/t16-/m0/s1.
What are the key properties of ethyl (3S)-1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)piperidine-3-carboxylate?
ethyl (3S)-1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)piperidine-3-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)piperidine-3-carboxylate is sourced from PubChem (CID 25384219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).