ethyl 1-(3-chlorophenyl)-1,2,4-triazole-3-carboxylate

C11H10ClN3O2 — CID 76849388

IUPACethyl 1-(3-chlorophenyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1ncn(-c2cccc(Cl)c2)n1
InChIInChI=1S/C11H10ClN3O2/c1-2-17-11(16)10-13-7-15(14-10)9-5-3-4-8(12)6-9/h3-7H,2H2,1H3
InChIKeyFSPRBFCIJZJJAW-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.10
Rot. Bonds3

About ethyl 1-(3-chlorophenyl)-1,2,4-triazole-3-carboxylate

ethyl 1-(3-chlorophenyl)-1,2,4-triazole-3-carboxylate (PubChem CID 76849388) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is ethyl 1-(3-chlorophenyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chlorophenyl)-1,2,4-triazole-3-carboxylate
PubChem CID76849388
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Nameethyl 1-(3-chlorophenyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1ncn(-c2cccc(Cl)c2)n1
InChIInChI=1S/C11H10ClN3O2/c1-2-17-11(16)10-13-7-15(14-10)9-5-3-4-8(12)6-9/h3-7H,2H2,1H3
InChIKeyFSPRBFCIJZJJAW-UHFFFAOYSA-N
XLogP2.10
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
CID 71304242
ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate
CID 162639245
ethyl 1-(3-chlorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate
CID 54706485
ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate
CID 134096704
ethyl 5-amino-1-[(3-chlorophenyl)methyl]imidazole-4-carboxylate
CID 55086211
ethyl 4-(3-chlorophenyl)-5-oxo-1,3,4-thiadiazole-2-carboxylate
CID 134106872
[1-(3-chlorophenyl)-1,2,4-triazol-3-yl]methanol
CID 69456348
3-methylbut-2-enyl 1-phenyl-1,2,4-triazole-3-carboxylate
CID 86782167
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
ethyl 1-(3-chlorophenyl)-6-oxo-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
CID 178148487
2-[[1-(3-chlorophenyl)-1,2,4-triazol-3-yl]oxy]-N,N-dimethylpropanamide
CID 15016285
ethyl 4-bromo-5-(3-chlorophenyl)-1-phenylpyrazole-3-carboxylate
CID 67032370

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chlorophenyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-(3-chlorophenyl)-1,2,4-triazole-3-carboxylate (CID 76849388) is ethyl 1-(3-chlorophenyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-chlorophenyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-chlorophenyl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1ncn(-c2cccc(Cl)c2)n1.
What is the InChIKey of ethyl 1-(3-chlorophenyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is FSPRBFCIJZJJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-2-17-11(16)10-13-7-15(14-10)9-5-3-4-8(12)6-9/h3-7H,2H2,1H3.
What are the key properties of ethyl 1-(3-chlorophenyl)-1,2,4-triazole-3-carboxylate?
ethyl 1-(3-chlorophenyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 251.67 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chlorophenyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 76849388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).