ethyl 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate

C12H12ClN3O2 — CID 1487021

IUPACethyl 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H12ClN3O2/c1-3-18-12(17)11-14-8(2)16(15-11)10-6-4-9(13)5-7-10/h4-7H,3H2,1-2H3
InChIKeyDHKXSWNZIIIRMH-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.41
Rot. Bonds3

About ethyl 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate

ethyl 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 1487021) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
PubChem CID1487021
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Nameethyl 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H12ClN3O2/c1-3-18-12(17)11-14-8(2)16(15-11)10-6-4-9(13)5-7-10/h4-7H,3H2,1-2H3
InChIKeyDHKXSWNZIIIRMH-UHFFFAOYSA-N
XLogP2.41
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate (CID 1487021) is ethyl 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of ethyl 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is DHKXSWNZIIIRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-3-18-12(17)11-14-8(2)16(15-11)10-6-4-9(13)5-7-10/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
ethyl 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 265.70 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 1487021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).