ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate

C11H10ClN3O2 — CID 118989014

IUPACethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccccc1Cl
InChIInChI=1S/C11H10ClN3O2/c1-2-17-11(16)10-9(13-15-14-10)7-5-3-4-6-8(7)12/h3-6H,2H2,1H3,(H,13,14,15)
InChIKeyMHPCFIVXEOJLRY-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.30
Rot. Bonds3

About ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate

ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate (PubChem CID 118989014) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
PubChem CID118989014
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Nameethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccccc1Cl
InChIInChI=1S/C11H10ClN3O2/c1-2-17-11(16)10-9(13-15-14-10)7-5-3-4-6-8(7)12/h3-6H,2H2,1H3,(H,13,14,15)
InChIKeyMHPCFIVXEOJLRY-UHFFFAOYSA-N
XLogP2.30
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[2-(2-chlorophenyl)sulfanylphenyl]-2H-triazole-4-carboxylate
CID 169400307
2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid
CID 169400270
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
ethyl 5-(2-chloro-4-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate
CID 169399959
ethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169401656
ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399795
ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400116
ethyl 2-(2-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445075
ethyl 5-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401123
4-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]-2-fluorobenzoic acid
CID 169400274
ethyl 5-(2-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylate
CID 22437391
ethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169401473

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate (CID 118989014) is ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccccc1Cl.
What is the InChIKey of ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate?
The InChIKey is MHPCFIVXEOJLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-2-17-11(16)10-9(13-15-14-10)7-5-3-4-6-8(7)12/h3-6H,2H2,1H3,(H,13,14,15).
What are the key properties of ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate?
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate has a molecular weight of 251.67 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 118989014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).