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

C12H11ClN4O4 — CID 21340205

IUPACethyl 2-[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C12H11ClN4O4/c1-2-21-11(18)6-10-14-12(16-15-10)7-3-4-8(13)9(5-7)17(19)20/h3-5H,2,6H2,1H3,(H,14,15,16)
InChIKeyDSGWOQSXWJUQMW-UHFFFAOYSA-N
MW310.70 g/mol
LogP2.14
Rot. Bonds5

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

ethyl 2-[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate (PubChem CID 21340205) has the molecular formula C12H11ClN4O4 and a molecular weight of 310.70 g/mol. Its IUPAC name is ethyl 2-[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate
PubChem CID21340205
Molecular FormulaC12H11ClN4O4
Molecular Weight310.70 g/mol
Exact Mass310.05
IUPAC Nameethyl 2-[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C12H11ClN4O4/c1-2-21-11(18)6-10-14-12(16-15-10)7-3-4-8(13)9(5-7)17(19)20/h3-5H,2,6H2,1H3,(H,14,15,16)
InChIKeyDSGWOQSXWJUQMW-UHFFFAOYSA-N
XLogP2.14
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(4-tert-butylphenoxy)methyl]-3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazole
CID 43826469
[4-[[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dimethylcyclohexyl]methanol
CID 20751825
5-[(4-chlorophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole
CID 43826463
ethyl 2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]acetate
CID 18801946
ethyl 2-[3-[1-(4-fluorophenyl)indazol-5-yl]-1H-1,2,4-triazol-5-yl]acetate
CID 22479904
ethyl 2-amino-4-(4-chloro-3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 22282457
ethyl 2-(2-amino-6-chloro-3-nitrophenyl)acetate
CID 171021881
ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate
CID 171021629
ethyl 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]acetate
CID 43618243
4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline
CID 61278118
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride
CID 171206368
ethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate
CID 15892658

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate (CID 21340205) is ethyl 2-[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate is CCOC(=O)Cc1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of ethyl 2-[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate?
The InChIKey is DSGWOQSXWJUQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O4/c1-2-21-11(18)6-10-14-12(16-15-10)7-3-4-8(13)9(5-7)17(19)20/h3-5H,2,6H2,1H3,(H,14,15,16).
What are the key properties of ethyl 2-[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate?
ethyl 2-[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate has a molecular weight of 310.70 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate is sourced from PubChem (CID 21340205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).