methyl 1-[(4-chlorophenyl)methyl]-5-oxo-2H-triazole-4-carboxylate

C11H10ClN3O3 — CID 13413893

IUPACmethyl 1-[(4-chlorophenyl)methyl]-5-oxo-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C11H10ClN3O3/c1-18-11(17)9-10(16)15(14-13-9)6-7-2-4-8(12)5-3-7/h2-5,14H,6H2,1H3
InChIKeyVMKOONJOZDLASW-UHFFFAOYSA-N
MW267.67 g/mol
LogP1.06
Rot. Bonds3

About methyl 1-[(4-chlorophenyl)methyl]-5-oxo-2H-triazole-4-carboxylate

methyl 1-[(4-chlorophenyl)methyl]-5-oxo-2H-triazole-4-carboxylate (PubChem CID 13413893) has the molecular formula C11H10ClN3O3 and a molecular weight of 267.67 g/mol. Its IUPAC name is methyl 1-[(4-chlorophenyl)methyl]-5-oxo-2H-triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-chlorophenyl)methyl]-5-oxo-2H-triazole-4-carboxylate
PubChem CID13413893
Molecular FormulaC11H10ClN3O3
Molecular Weight267.67 g/mol
Exact Mass267.04
IUPAC Namemethyl 1-[(4-chlorophenyl)methyl]-5-oxo-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C11H10ClN3O3/c1-18-11(17)9-10(16)15(14-13-9)6-7-2-4-8(12)5-3-7/h2-5,14H,6H2,1H3
InChIKeyVMKOONJOZDLASW-UHFFFAOYSA-N
XLogP1.06
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-chlorophenyl)methyl]-5-oxo-2H-triazole-4-carboxylate?
The IUPAC name of methyl 1-[(4-chlorophenyl)methyl]-5-oxo-2H-triazole-4-carboxylate (CID 13413893) is methyl 1-[(4-chlorophenyl)methyl]-5-oxo-2H-triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(4-chlorophenyl)methyl]-5-oxo-2H-triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(4-chlorophenyl)methyl]-5-oxo-2H-triazole-4-carboxylate is COC(=O)c1n[nH]n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of methyl 1-[(4-chlorophenyl)methyl]-5-oxo-2H-triazole-4-carboxylate?
The InChIKey is VMKOONJOZDLASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3/c1-18-11(17)9-10(16)15(14-13-9)6-7-2-4-8(12)5-3-7/h2-5,14H,6H2,1H3.
What are the key properties of methyl 1-[(4-chlorophenyl)methyl]-5-oxo-2H-triazole-4-carboxylate?
methyl 1-[(4-chlorophenyl)methyl]-5-oxo-2H-triazole-4-carboxylate has a molecular weight of 267.67 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-chlorophenyl)methyl]-5-oxo-2H-triazole-4-carboxylate is sourced from PubChem (CID 13413893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).