methyl 1-[2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate

C17H20ClN5O3S — CID 7483627

IUPACmethyl 1-[2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2nnc(-c3cccc(Cl)c3)n2N)CC1
InChIInChI=1S/C17H20ClN5O3S/c1-26-16(25)11-5-7-22(8-6-11)14(24)10-27-17-21-20-15(23(17)19)12-3-2-4-13(18)9-12/h2-4,9,11H,5-8,10,19H2,1H3
InChIKeyXOQBNZIEAFNRQI-UHFFFAOYSA-N
MW409.90 g/mol
LogP1.82
Rot. Bonds5

About methyl 1-[2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate

methyl 1-[2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 7483627) has the molecular formula C17H20ClN5O3S and a molecular weight of 409.90 g/mol. Its IUPAC name is methyl 1-[2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID7483627
Molecular FormulaC17H20ClN5O3S
Molecular Weight409.90 g/mol
Exact Mass409.10
IUPAC Namemethyl 1-[2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2nnc(-c3cccc(Cl)c3)n2N)CC1
InChIInChI=1S/C17H20ClN5O3S/c1-26-16(25)11-5-7-22(8-6-11)14(24)10-27-17-21-20-15(23(17)19)12-3-2-4-13(18)9-12/h2-4,9,11H,5-8,10,19H2,1H3
InChIKeyXOQBNZIEAFNRQI-UHFFFAOYSA-N
XLogP1.82
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate (CID 7483627) is methyl 1-[2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CSc2nnc(-c3cccc(Cl)c3)n2N)CC1.
What is the InChIKey of methyl 1-[2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is XOQBNZIEAFNRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O3S/c1-26-16(25)11-5-7-22(8-6-11)14(24)10-27-17-21-20-15(23(17)19)12-3-2-4-13(18)9-12/h2-4,9,11H,5-8,10,19H2,1H3.
What are the key properties of methyl 1-[2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
methyl 1-[2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 409.90 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 7483627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).