propanoyloxymethyl 4-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1H-triazole-5-carboxylate

C17H17Cl2N3O5 — CID 142618809

IUPACpropanoyloxymethyl 4-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1H-triazole-5-carboxylate
SMILESCCC(=O)OCOC(=O)c1[nH]nnc1OC1CCc2cc(Cl)c(Cl)cc2C1
InChIInChI=1S/C17H17Cl2N3O5/c1-2-14(23)25-8-26-17(24)15-16(21-22-20-15)27-11-4-3-9-6-12(18)13(19)7-10(9)5-11/h6-7,11H,2-5,8H2,1H3,(H,20,21,22)
InChIKeyLBRMXQZAOXXBIU-UHFFFAOYSA-N
MW414.25 g/mol
LogP3.12
Rot. Bonds6

About propanoyloxymethyl 4-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1H-triazole-5-carboxylate

propanoyloxymethyl 4-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1H-triazole-5-carboxylate (PubChem CID 142618809) has the molecular formula C17H17Cl2N3O5 and a molecular weight of 414.25 g/mol. Its IUPAC name is propanoyloxymethyl 4-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1H-triazole-5-carboxylate.

Molecular Properties

Compound Namepropanoyloxymethyl 4-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1H-triazole-5-carboxylate
PubChem CID142618809
Molecular FormulaC17H17Cl2N3O5
Molecular Weight414.25 g/mol
Exact Mass413.05
IUPAC Namepropanoyloxymethyl 4-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1H-triazole-5-carboxylate
SMILESCCC(=O)OCOC(=O)c1[nH]nnc1OC1CCc2cc(Cl)c(Cl)cc2C1
InChIInChI=1S/C17H17Cl2N3O5/c1-2-14(23)25-8-26-17(24)15-16(21-22-20-15)27-11-4-3-9-6-12(18)13(19)7-10(9)5-11/h6-7,11H,2-5,8H2,1H3,(H,20,21,22)
InChIKeyLBRMXQZAOXXBIU-UHFFFAOYSA-N
XLogP3.12
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-(3,5-dichlorophenyl)cyclohexyl]oxy-1H-triazole-5-carboxylate
CID 155422828
ethyl 4-[3-(4-methylphenyl)cyclopentyl]oxy-1H-triazole-5-carboxylate
CID 155422688
diethylcarbamoyloxymethyl 4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate
CID 142617695
ethyl 4-[3-chloro-5-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate
CID 149212324
(E)-3-amino-3-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-hydrazinylprop-2-enoic acid
CID 142618173
ethyl 4-(6-chloronaphthalen-2-yl)oxy-1H-triazole-5-carboxylate
CID 155422114
ethyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate
CID 142617952
5-O-(butanoyloxymethyl) 3-O-methyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 154636828
1,2-dichloro-4-iodobenzene;1-(3,4-dichlorophenyl)piperidin-4-ol;4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate;piperidin-4-ol;2,2,2-trifluoroacetic acid
CID 157445393
(2,2,2-trifluoroacetyl) 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate
CID 155250227
ethyl 4-(3-methoxy-2-propylphenoxy)-1H-triazole-5-carboxylate
CID 170994018
(3-oxocyclopentyl) propanoate
CID 91481341

Frequently Asked Questions

What is the IUPAC name of propanoyloxymethyl 4-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1H-triazole-5-carboxylate?
The IUPAC name of propanoyloxymethyl 4-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1H-triazole-5-carboxylate (CID 142618809) is propanoyloxymethyl 4-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1H-triazole-5-carboxylate.
What is the SMILES notation for propanoyloxymethyl 4-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1H-triazole-5-carboxylate?
The canonical SMILES for propanoyloxymethyl 4-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1H-triazole-5-carboxylate is CCC(=O)OCOC(=O)c1[nH]nnc1OC1CCc2cc(Cl)c(Cl)cc2C1.
What is the InChIKey of propanoyloxymethyl 4-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1H-triazole-5-carboxylate?
The InChIKey is LBRMXQZAOXXBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O5/c1-2-14(23)25-8-26-17(24)15-16(21-22-20-15)27-11-4-3-9-6-12(18)13(19)7-10(9)5-11/h6-7,11H,2-5,8H2,1H3,(H,20,21,22).
What are the key properties of propanoyloxymethyl 4-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1H-triazole-5-carboxylate?
propanoyloxymethyl 4-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1H-triazole-5-carboxylate has a molecular weight of 414.25 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyloxymethyl 4-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1H-triazole-5-carboxylate is sourced from PubChem (CID 142618809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).