ethyl 1-[5-chloro-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate

C16H18ClN5O3 — CID 91952931

IUPACethyl 1-[5-chloro-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cnc(-n3cnnc3)c(Cl)c2)CC1
InChIInChI=1S/C16H18ClN5O3/c1-2-25-16(24)11-3-5-21(6-4-11)15(23)12-7-13(17)14(18-8-12)22-9-19-20-10-22/h7-11H,2-6H2,1H3
InChIKeyBKMJKTTWNSATMG-UHFFFAOYSA-N
MW363.81 g/mol
LogP1.73
Rot. Bonds4

About ethyl 1-[5-chloro-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate

ethyl 1-[5-chloro-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate (PubChem CID 91952931) has the molecular formula C16H18ClN5O3 and a molecular weight of 363.81 g/mol. Its IUPAC name is ethyl 1-[5-chloro-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-chloro-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate
PubChem CID91952931
Molecular FormulaC16H18ClN5O3
Molecular Weight363.81 g/mol
Exact Mass363.11
IUPAC Nameethyl 1-[5-chloro-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cnc(-n3cnnc3)c(Cl)c2)CC1
InChIInChI=1S/C16H18ClN5O3/c1-2-25-16(24)11-3-5-21(6-4-11)15(23)12-7-13(17)14(18-8-12)22-9-19-20-10-22/h7-11H,2-6H2,1H3
InChIKeyBKMJKTTWNSATMG-UHFFFAOYSA-N
XLogP1.73
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(2-methylpyrimidine-5-carbonyl)piperidine-4-carboxylate
CID 155405233
methyl 1-[5-bromo-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate
CID 91952988
ethyl 1-(3-chloro-4-fluorobenzoyl)azepane-4-carboxylate
CID 46942756
ethyl 1-[5-(2-chlorophenyl)pyridine-3-carbonyl]piperidine-4-carboxylate
CID 46032163
ethyl 1-(5-chloropyrazine-2-carbonyl)piperidine-4-carboxylate
CID 103803169
[5-chloro-6-(4-ethoxypiperidin-1-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133271248
ethyl 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylate
CID 35512697
1-(5-chloro-6-ethoxypyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120533892
ethyl 1-(4-chloropyridine-2-carbonyl)piperidine-4-carboxylate
CID 43216980
[5-bromo-6-(1,2,4-triazol-4-yl)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 91952981
ethyl 1-(pyridine-3-carbonyl)piperidine-4-carboxylate
CID 2303084
ethyl 1-(2-chloro-5-hydroxybenzoyl)piperidine-4-carboxylate
CID 106501349

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-chloro-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-chloro-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate (CID 91952931) is ethyl 1-[5-chloro-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-chloro-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-chloro-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cnc(-n3cnnc3)c(Cl)c2)CC1.
What is the InChIKey of ethyl 1-[5-chloro-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is BKMJKTTWNSATMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O3/c1-2-25-16(24)11-3-5-21(6-4-11)15(23)12-7-13(17)14(18-8-12)22-9-19-20-10-22/h7-11H,2-6H2,1H3.
What are the key properties of ethyl 1-[5-chloro-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate?
ethyl 1-[5-chloro-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 363.81 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-chloro-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 91952931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).