ethyl 3-(3-chlorophenyl)-5-[(6-chloro-3-pyridinyl)oxy]-1,2,4-triazine-6-carboxylate

C17H12Cl2N4O3 — CID 89390598

IUPACethyl 3-(3-chlorophenyl)-5-[(6-chloro-3-pyridinyl)oxy]-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2cccc(Cl)c2)nc1Oc1ccc(Cl)nc1
InChIInChI=1S/C17H12Cl2N4O3/c1-2-25-17(24)14-16(26-12-6-7-13(19)20-9-12)21-15(23-22-14)10-4-3-5-11(18)8-10/h3-9H,2H2,1H3
InChIKeyKCAMFWOWPADTMQ-UHFFFAOYSA-N
MW391.21 g/mol
LogP4.21
Rot. Bonds5

About ethyl 3-(3-chlorophenyl)-5-[(6-chloro-3-pyridinyl)oxy]-1,2,4-triazine-6-carboxylate

ethyl 3-(3-chlorophenyl)-5-[(6-chloro-3-pyridinyl)oxy]-1,2,4-triazine-6-carboxylate (PubChem CID 89390598) has the molecular formula C17H12Cl2N4O3 and a molecular weight of 391.21 g/mol. Its IUPAC name is ethyl 3-(3-chlorophenyl)-5-[(6-chloro-3-pyridinyl)oxy]-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-chlorophenyl)-5-[(6-chloro-3-pyridinyl)oxy]-1,2,4-triazine-6-carboxylate
PubChem CID89390598
Molecular FormulaC17H12Cl2N4O3
Molecular Weight391.21 g/mol
Exact Mass390.03
IUPAC Nameethyl 3-(3-chlorophenyl)-5-[(6-chloro-3-pyridinyl)oxy]-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2cccc(Cl)c2)nc1Oc1ccc(Cl)nc1
InChIInChI=1S/C17H12Cl2N4O3/c1-2-25-17(24)14-16(26-12-6-7-13(19)20-9-12)21-15(23-22-14)10-4-3-5-11(18)8-10/h3-9H,2H2,1H3
InChIKeyKCAMFWOWPADTMQ-UHFFFAOYSA-N
XLogP4.21
TPSA87.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chlorophenyl)-5-[(6-chloro-3-pyridinyl)oxy]-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 3-(3-chlorophenyl)-5-[(6-chloro-3-pyridinyl)oxy]-1,2,4-triazine-6-carboxylate (CID 89390598) is ethyl 3-(3-chlorophenyl)-5-[(6-chloro-3-pyridinyl)oxy]-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 3-(3-chlorophenyl)-5-[(6-chloro-3-pyridinyl)oxy]-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 3-(3-chlorophenyl)-5-[(6-chloro-3-pyridinyl)oxy]-1,2,4-triazine-6-carboxylate is CCOC(=O)c1nnc(-c2cccc(Cl)c2)nc1Oc1ccc(Cl)nc1.
What is the InChIKey of ethyl 3-(3-chlorophenyl)-5-[(6-chloro-3-pyridinyl)oxy]-1,2,4-triazine-6-carboxylate?
The InChIKey is KCAMFWOWPADTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O3/c1-2-25-17(24)14-16(26-12-6-7-13(19)20-9-12)21-15(23-22-14)10-4-3-5-11(18)8-10/h3-9H,2H2,1H3.
What are the key properties of ethyl 3-(3-chlorophenyl)-5-[(6-chloro-3-pyridinyl)oxy]-1,2,4-triazine-6-carboxylate?
ethyl 3-(3-chlorophenyl)-5-[(6-chloro-3-pyridinyl)oxy]-1,2,4-triazine-6-carboxylate has a molecular weight of 391.21 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chlorophenyl)-5-[(6-chloro-3-pyridinyl)oxy]-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 89390598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).