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

C12H11ClFN3O2 — CID 155789649

IUPACethyl 2-[3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2ccc(Cl)c(F)c2)n[nH]1
InChIInChI=1S/C12H11ClFN3O2/c1-2-19-11(18)6-10-15-12(17-16-10)7-3-4-8(13)9(14)5-7/h3-5H,2,6H2,1H3,(H,15,16,17)
InChIKeyMSXPLFVPODYABE-UHFFFAOYSA-N
MW283.69 g/mol
LogP2.37
Rot. Bonds4

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

ethyl 2-[3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate (PubChem CID 155789649) has the molecular formula C12H11ClFN3O2 and a molecular weight of 283.69 g/mol. Its IUPAC name is ethyl 2-[3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate
PubChem CID155789649
Molecular FormulaC12H11ClFN3O2
Molecular Weight283.69 g/mol
Exact Mass283.05
IUPAC Nameethyl 2-[3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2ccc(Cl)c(F)c2)n[nH]1
InChIInChI=1S/C12H11ClFN3O2/c1-2-19-11(18)6-10-15-12(17-16-10)7-3-4-8(13)9(14)5-7/h3-5H,2,6H2,1H3,(H,15,16,17)
InChIKeyMSXPLFVPODYABE-UHFFFAOYSA-N
XLogP2.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.69
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]acetate
CID 1483083
ethyl 2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetate
CID 1486073
propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate
CID 58503719
3-(4-Chlorophenyl)-5-methyl-1H-1,2,4-triazole
CID 12468022
propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate
CID 58503803
ethyl 5-(4-chlorophenyl)-1H-1,2,4-triazole-3-carboxylate
CID 12374490
3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid
CID 12461539
ethyl 2-[3-[(4-chlorobenzoyl)amino]-1H-1,2,4-triazol-5-yl]acetate
CID 25199304
ethyl 2-{5-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}acetate
CID 5304741
(3-Phenyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 17609309
ethyl 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate
CID 46398022
2-(3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl)acetic acid
CID 69964030

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate (CID 155789649) is ethyl 2-[3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate is CCOC(=O)Cc1nc(-c2ccc(Cl)c(F)c2)n[nH]1.
What is the InChIKey of ethyl 2-[3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate?
The InChIKey is MSXPLFVPODYABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O2/c1-2-19-11(18)6-10-15-12(17-16-10)7-3-4-8(13)9(14)5-7/h3-5H,2,6H2,1H3,(H,15,16,17).
What are the key properties of ethyl 2-[3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate?
ethyl 2-[3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate has a molecular weight of 283.69 g/mol, XLogP of 2.37, 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-chloro-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate is sourced from PubChem (CID 155789649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).