ethyl 4-[3-(4-chlorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate

C16H19ClN4O2 — CID 118167079

IUPACethyl 4-[3-(4-chlorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2cnnc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H19ClN4O2/c1-2-23-16(22)20-9-7-14(8-10-20)21-11-18-19-15(21)12-3-5-13(17)6-4-12/h3-6,11,14H,2,7-10H2,1H3
InChIKeyNCNQNYGYLDQLBY-UHFFFAOYSA-N
MW334.81 g/mol
LogP3.39
Rot. Bonds3

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

ethyl 4-[3-(4-chlorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate (PubChem CID 118167079) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is ethyl 4-[3-(4-chlorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-chlorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate
PubChem CID118167079
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Nameethyl 4-[3-(4-chlorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2cnnc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H19ClN4O2/c1-2-23-16(22)20-9-7-14(8-10-20)21-11-18-19-15(21)12-3-5-13(17)6-4-12/h3-6,11,14H,2,7-10H2,1H3
InChIKeyNCNQNYGYLDQLBY-UHFFFAOYSA-N
XLogP3.39
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chlorophenyl)-[4-(3-ethyl-1,2,4-triazol-4-yl)piperidin-1-yl]methanone
CID 91914710
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
ethyl 4-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]piperidine-1-carboxylate
CID 42196962
ethyl 4-[[N'-[[2-(4-chlorophenyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111097043
ethyl 4-[[2-(4-chlorophenyl)sulfonylacetyl]amino]piperidine-1-carboxylate
CID 51193856
ethyl 4-[[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]amino]piperidine-1-carboxylate
CID 17409577
1-O-(4-chlorophenyl) 4-O-ethyl piperidine-1,4-dicarboxylate
CID 127548047
ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate
CID 26776895
ethyl 3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidine-1-carboxylate
CID 66758743
ethyl 4-[3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoylamino]piperidine-1-carboxylate
CID 55438980
furan-2-yl-[4-(3-phenyl-1,2,4-triazol-4-yl)piperidin-1-yl]methanone
CID 91904969
ethyl 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 10318399

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-chlorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(4-chlorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate (CID 118167079) is ethyl 4-[3-(4-chlorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-chlorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-chlorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(n2cnnc2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 4-[3-(4-chlorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate?
The InChIKey is NCNQNYGYLDQLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-2-23-16(22)20-9-7-14(8-10-20)21-11-18-19-15(21)12-3-5-13(17)6-4-12/h3-6,11,14H,2,7-10H2,1H3.
What are the key properties of ethyl 4-[3-(4-chlorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate?
ethyl 4-[3-(4-chlorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate has a molecular weight of 334.81 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-chlorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118167079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).