ethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate

C12H12ClN3O2 — CID 1483083

IUPACethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C12H12ClN3O2/c1-2-18-11(17)7-10-14-12(16-15-10)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,15,16)
InChIKeyPAFGUSGWIQASIP-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.23
Rot. Bonds4

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

ethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate (PubChem CID 1483083) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate
PubChem CID1483083
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Nameethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C12H12ClN3O2/c1-2-18-11(17)7-10-14-12(16-15-10)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,15,16)
InChIKeyPAFGUSGWIQASIP-UHFFFAOYSA-N
XLogP2.23
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate (CID 1483083) is ethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate is CCOC(=O)Cc1nc(-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate?
The InChIKey is PAFGUSGWIQASIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-2-18-11(17)7-10-14-12(16-15-10)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,15,16).
What are the key properties of ethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate?
ethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate has a molecular weight of 265.70 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate is sourced from PubChem (CID 1483083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).