methyl 1-[2-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxyacetyl]piperidine-4-carboxylate

C20H23ClN4O5S — CID 55509103

IUPACmethyl 1-[2-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C20H23ClN4O5S/c1-13-3-4-15(9-16(13)21)25-12-22-23-20(25)31-11-18(27)30-10-17(26)24-7-5-14(6-8-24)19(28)29-2/h3-4,9,12,14H,5-8,10-11H2,1-2H3
InChIKeyQDMVPPNOUUIUAB-UHFFFAOYSA-N
MW466.95 g/mol
LogP2.28
Rot. Bonds7

About methyl 1-[2-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxyacetyl]piperidine-4-carboxylate

methyl 1-[2-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxyacetyl]piperidine-4-carboxylate (PubChem CID 55509103) has the molecular formula C20H23ClN4O5S and a molecular weight of 466.95 g/mol. Its IUPAC name is methyl 1-[2-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxyacetyl]piperidine-4-carboxylate
PubChem CID55509103
Molecular FormulaC20H23ClN4O5S
Molecular Weight466.95 g/mol
Exact Mass466.11
IUPAC Namemethyl 1-[2-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C20H23ClN4O5S/c1-13-3-4-15(9-16(13)21)25-12-22-23-20(25)31-11-18(27)30-10-17(26)24-7-5-14(6-8-24)19(28)29-2/h3-4,9,12,14H,5-8,10-11H2,1-2H3
InChIKeyQDMVPPNOUUIUAB-UHFFFAOYSA-N
XLogP2.28
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.95
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 1-[2-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxyacetyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(1-amino-1-oxopropan-2-yl) 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55488280
[2-(2-acetylanilino)-2-oxoethyl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55487965
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55487727
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55509029
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxypropyl)acetamide
CID 78854393
N-(1-benzylpiperidin-4-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24663652
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 24662734
methyl 1-[2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 40657969
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
CID 42988138
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55563056
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 46566352
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 18146343

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxyacetyl]piperidine-4-carboxylate (CID 55509103) is methyl 1-[2-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxyacetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)COC(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of methyl 1-[2-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxyacetyl]piperidine-4-carboxylate?
The InChIKey is QDMVPPNOUUIUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O5S/c1-13-3-4-15(9-16(13)21)25-12-22-23-20(25)31-11-18(27)30-10-17(26)24-7-5-14(6-8-24)19(28)29-2/h3-4,9,12,14H,5-8,10-11H2,1-2H3.
What are the key properties of methyl 1-[2-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxyacetyl]piperidine-4-carboxylate?
methyl 1-[2-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxyacetyl]piperidine-4-carboxylate has a molecular weight of 466.95 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 55509103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).