ethyl 4-[4-(3,5-dichlorophenyl)cyclohexyl]oxy-1H-triazole-5-carboxylate

C17H19Cl2N3O3 — CID 155422828

IUPACethyl 4-[4-(3,5-dichlorophenyl)cyclohexyl]oxy-1H-triazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nnc1OC1CCC(c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C17H19Cl2N3O3/c1-2-24-17(23)15-16(21-22-20-15)25-14-5-3-10(4-6-14)11-7-12(18)9-13(19)8-11/h7-10,14H,2-6H2,1H3,(H,20,21,22)
InChIKeyVEGAQCMMJFQEFM-UHFFFAOYSA-N
MW384.26 g/mol
LogP4.39
Rot. Bonds5

About ethyl 4-[4-(3,5-dichlorophenyl)cyclohexyl]oxy-1H-triazole-5-carboxylate

ethyl 4-[4-(3,5-dichlorophenyl)cyclohexyl]oxy-1H-triazole-5-carboxylate (PubChem CID 155422828) has the molecular formula C17H19Cl2N3O3 and a molecular weight of 384.26 g/mol. Its IUPAC name is ethyl 4-[4-(3,5-dichlorophenyl)cyclohexyl]oxy-1H-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3,5-dichlorophenyl)cyclohexyl]oxy-1H-triazole-5-carboxylate
PubChem CID155422828
Molecular FormulaC17H19Cl2N3O3
Molecular Weight384.26 g/mol
Exact Mass383.08
IUPAC Nameethyl 4-[4-(3,5-dichlorophenyl)cyclohexyl]oxy-1H-triazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nnc1OC1CCC(c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C17H19Cl2N3O3/c1-2-24-17(23)15-16(21-22-20-15)25-14-5-3-10(4-6-14)11-7-12(18)9-13(19)8-11/h7-10,14H,2-6H2,1H3,(H,20,21,22)
InChIKeyVEGAQCMMJFQEFM-UHFFFAOYSA-N
XLogP4.39
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3,5-dichlorophenyl)cyclohexyl]oxy-1H-triazole-5-carboxylate?
The IUPAC name of ethyl 4-[4-(3,5-dichlorophenyl)cyclohexyl]oxy-1H-triazole-5-carboxylate (CID 155422828) is ethyl 4-[4-(3,5-dichlorophenyl)cyclohexyl]oxy-1H-triazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3,5-dichlorophenyl)cyclohexyl]oxy-1H-triazole-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(3,5-dichlorophenyl)cyclohexyl]oxy-1H-triazole-5-carboxylate is CCOC(=O)c1[nH]nnc1OC1CCC(c2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of ethyl 4-[4-(3,5-dichlorophenyl)cyclohexyl]oxy-1H-triazole-5-carboxylate?
The InChIKey is VEGAQCMMJFQEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O3/c1-2-24-17(23)15-16(21-22-20-15)25-14-5-3-10(4-6-14)11-7-12(18)9-13(19)8-11/h7-10,14H,2-6H2,1H3,(H,20,21,22).
What are the key properties of ethyl 4-[4-(3,5-dichlorophenyl)cyclohexyl]oxy-1H-triazole-5-carboxylate?
ethyl 4-[4-(3,5-dichlorophenyl)cyclohexyl]oxy-1H-triazole-5-carboxylate has a molecular weight of 384.26 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3,5-dichlorophenyl)cyclohexyl]oxy-1H-triazole-5-carboxylate is sourced from PubChem (CID 155422828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).