ethyl (3R)-1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate

C17H19ClN4O2 — CID 25490906

IUPACethyl (3R)-1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2nncc(-c3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C17H19ClN4O2/c1-2-24-16(23)13-4-3-9-22(11-13)17-20-15(10-19-21-17)12-5-7-14(18)8-6-12/h5-8,10,13H,2-4,9,11H2,1H3/t13-/m1/s1
InChIKeyCMAPYYBMKYKFFL-CYBMUJFWSA-N
MW346.82 g/mol
LogP2.97
Rot. Bonds4

About ethyl (3R)-1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate

ethyl (3R)-1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate (PubChem CID 25490906) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is ethyl (3R)-1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate
PubChem CID25490906
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Nameethyl (3R)-1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2nncc(-c3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C17H19ClN4O2/c1-2-24-16(23)13-4-3-9-22(11-13)17-20-15(10-19-21-17)12-5-7-14(18)8-6-12/h5-8,10,13H,2-4,9,11H2,1H3/t13-/m1/s1
InChIKeyCMAPYYBMKYKFFL-CYBMUJFWSA-N
XLogP2.97
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.97
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 (3R)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxylate
CID 133494741
ethyl 1-(4-carbamoyl-6-phenylpyrimidin-2-yl)piperidine-3-carboxylate
CID 58872663
ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate
CID 103204945
ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate
CID 135137910
ethyl (3R)-1-(4-pyridin-3-ylpyrimidin-2-yl)piperidine-3-carboxylate
CID 97451731
ethyl 1-phthalazin-1-ylpiperidine-3-carboxylate
CID 60631772
1-[1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl]propan-1-one
CID 45170486
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl 4-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 25365828
ethyl (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 67454156
ethyl 1-[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]piperidine-3-carboxylate
CID 20997610

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate (CID 25490906) is ethyl (3R)-1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(c2nncc(-c3ccc(Cl)cc3)n2)C1.
What is the InChIKey of ethyl (3R)-1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate?
The InChIKey is CMAPYYBMKYKFFL-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-2-24-16(23)13-4-3-9-22(11-13)17-20-15(10-19-21-17)12-5-7-14(18)8-6-12/h5-8,10,13H,2-4,9,11H2,1H3/t13-/m1/s1.
What are the key properties of ethyl (3R)-1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate?
ethyl (3R)-1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate has a molecular weight of 346.82 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate is sourced from PubChem (CID 25490906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).