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

C14H17ClN4O2 — CID 53264362

IUPACethyl 2-[3-[2-(4-chloroanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(CCNc2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C14H17ClN4O2/c1-2-21-14(20)9-13-17-12(18-19-13)7-8-16-11-5-3-10(15)4-6-11/h3-6,16H,2,7-9H2,1H3,(H,17,18,19)
InChIKeyDYQBMUFMGMCEGN-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.22
Rot. Bonds7

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

ethyl 2-[3-[2-(4-chloroanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate (PubChem CID 53264362) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is ethyl 2-[3-[2-(4-chloroanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-(4-chloroanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate
PubChem CID53264362
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC Nameethyl 2-[3-[2-(4-chloroanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(CCNc2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C14H17ClN4O2/c1-2-21-14(20)9-13-17-12(18-19-13)7-8-16-11-5-3-10(15)4-6-11/h3-6,16H,2,7-9H2,1H3,(H,17,18,19)
InChIKeyDYQBMUFMGMCEGN-UHFFFAOYSA-N
XLogP2.22
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-(4-chloroanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate?
The IUPAC name of ethyl 2-[3-[2-(4-chloroanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate (CID 53264362) is ethyl 2-[3-[2-(4-chloroanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-(4-chloroanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-[2-(4-chloroanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate is CCOC(=O)Cc1nc(CCNc2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of ethyl 2-[3-[2-(4-chloroanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate?
The InChIKey is DYQBMUFMGMCEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-2-21-14(20)9-13-17-12(18-19-13)7-8-16-11-5-3-10(15)4-6-11/h3-6,16H,2,7-9H2,1H3,(H,17,18,19).
What are the key properties of ethyl 2-[3-[2-(4-chloroanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate?
ethyl 2-[3-[2-(4-chloroanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate has a molecular weight of 308.77 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(4-chloroanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate is sourced from PubChem (CID 53264362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).