methyl 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)benzoate

C11H10ClN3O2 — CID 166607583

IUPACmethyl 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)benzoate
SMILESCOC(=O)c1cc(-n2cnc(C)n2)ccc1Cl
InChIInChI=1S/C11H10ClN3O2/c1-7-13-6-15(14-7)8-3-4-10(12)9(5-8)11(16)17-2/h3-6H,1-2H3
InChIKeyHZHBNWWMXUXNCV-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.02
Rot. Bonds2

About methyl 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)benzoate

methyl 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)benzoate (PubChem CID 166607583) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is methyl 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)benzoate
PubChem CID166607583
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Namemethyl 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)benzoate
SMILESCOC(=O)c1cc(-n2cnc(C)n2)ccc1Cl
InChIInChI=1S/C11H10ClN3O2/c1-7-13-6-15(14-7)8-3-4-10(12)9(5-8)11(16)17-2/h3-6H,1-2H3
InChIKeyHZHBNWWMXUXNCV-UHFFFAOYSA-N
XLogP2.02
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)benzoate?
The IUPAC name of methyl 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)benzoate (CID 166607583) is methyl 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for methyl 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for methyl 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)benzoate is COC(=O)c1cc(-n2cnc(C)n2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)benzoate?
The InChIKey is HZHBNWWMXUXNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-7-13-6-15(14-7)8-3-4-10(12)9(5-8)11(16)17-2/h3-6H,1-2H3.
What are the key properties of methyl 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)benzoate?
methyl 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)benzoate has a molecular weight of 251.67 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 166607583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).