methyl 1-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate

C13H12ClN3O4 — CID 2825088

IUPACmethyl 1-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)nnn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN3O4/c1-20-11(18)7-10-12(13(19)21-2)15-16-17(10)9-5-3-8(14)4-6-9/h3-6H,7H2,1-2H3
InChIKeyFVQVKYBLTAVZLW-UHFFFAOYSA-N
MW309.71 g/mol
LogP1.42
Rot. Bonds4

About methyl 1-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate

methyl 1-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate (PubChem CID 2825088) has the molecular formula C13H12ClN3O4 and a molecular weight of 309.71 g/mol. Its IUPAC name is methyl 1-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
PubChem CID2825088
Molecular FormulaC13H12ClN3O4
Molecular Weight309.71 g/mol
Exact Mass309.05
IUPAC Namemethyl 1-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)nnn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN3O4/c1-20-11(18)7-10-12(13(19)21-2)15-16-17(10)9-5-3-8(14)4-6-9/h3-6H,7H2,1-2H3
InChIKeyFVQVKYBLTAVZLW-UHFFFAOYSA-N
XLogP1.42
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate (CID 2825088) is methyl 1-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate is COC(=O)Cc1c(C(=O)OC)nnn1-c1ccc(Cl)cc1.
What is the InChIKey of methyl 1-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate?
The InChIKey is FVQVKYBLTAVZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4/c1-20-11(18)7-10-12(13(19)21-2)15-16-17(10)9-5-3-8(14)4-6-9/h3-6H,7H2,1-2H3.
What are the key properties of methyl 1-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate?
methyl 1-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate has a molecular weight of 309.71 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate is sourced from PubChem (CID 2825088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).