ethyl 2-[4-(3,5-dichlorophenyl)-3-ethyl-5-oxo-1,2,4-triazol-1-yl]acetate

C14H15Cl2N3O3 — CID 66573271

IUPACethyl 2-[4-(3,5-dichlorophenyl)-3-ethyl-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(CC)n(-c2cc(Cl)cc(Cl)c2)c1=O
InChIInChI=1S/C14H15Cl2N3O3/c1-3-12-17-18(8-13(20)22-4-2)14(21)19(12)11-6-9(15)5-10(16)7-11/h5-7H,3-4,8H2,1-2H3
InChIKeyTZZWXBOGNOYLBD-UHFFFAOYSA-N
MW344.20 g/mol
LogP2.47
Rot. Bonds5

About ethyl 2-[4-(3,5-dichlorophenyl)-3-ethyl-5-oxo-1,2,4-triazol-1-yl]acetate

ethyl 2-[4-(3,5-dichlorophenyl)-3-ethyl-5-oxo-1,2,4-triazol-1-yl]acetate (PubChem CID 66573271) has the molecular formula C14H15Cl2N3O3 and a molecular weight of 344.20 g/mol. Its IUPAC name is ethyl 2-[4-(3,5-dichlorophenyl)-3-ethyl-5-oxo-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3,5-dichlorophenyl)-3-ethyl-5-oxo-1,2,4-triazol-1-yl]acetate
PubChem CID66573271
Molecular FormulaC14H15Cl2N3O3
Molecular Weight344.20 g/mol
Exact Mass343.05
IUPAC Nameethyl 2-[4-(3,5-dichlorophenyl)-3-ethyl-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(CC)n(-c2cc(Cl)cc(Cl)c2)c1=O
InChIInChI=1S/C14H15Cl2N3O3/c1-3-12-17-18(8-13(20)22-4-2)14(21)19(12)11-6-9(15)5-10(16)7-11/h5-7H,3-4,8H2,1-2H3
InChIKeyTZZWXBOGNOYLBD-UHFFFAOYSA-N
XLogP2.47
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3,5-dichlorophenyl)-3-ethyl-5-oxo-1,2,4-triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(3,5-dichlorophenyl)-3-ethyl-5-oxo-1,2,4-triazol-1-yl]acetate (CID 66573271) is ethyl 2-[4-(3,5-dichlorophenyl)-3-ethyl-5-oxo-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(3,5-dichlorophenyl)-3-ethyl-5-oxo-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(3,5-dichlorophenyl)-3-ethyl-5-oxo-1,2,4-triazol-1-yl]acetate is CCOC(=O)Cn1nc(CC)n(-c2cc(Cl)cc(Cl)c2)c1=O.
What is the InChIKey of ethyl 2-[4-(3,5-dichlorophenyl)-3-ethyl-5-oxo-1,2,4-triazol-1-yl]acetate?
The InChIKey is TZZWXBOGNOYLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3O3/c1-3-12-17-18(8-13(20)22-4-2)14(21)19(12)11-6-9(15)5-10(16)7-11/h5-7H,3-4,8H2,1-2H3.
What are the key properties of ethyl 2-[4-(3,5-dichlorophenyl)-3-ethyl-5-oxo-1,2,4-triazol-1-yl]acetate?
ethyl 2-[4-(3,5-dichlorophenyl)-3-ethyl-5-oxo-1,2,4-triazol-1-yl]acetate has a molecular weight of 344.20 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3,5-dichlorophenyl)-3-ethyl-5-oxo-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 66573271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).