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

C11H10ClN3O2 — CID 54015304

IUPACmethyl 2-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2n[nH]c(C)n2)cc1Cl
InChIInChI=1S/C11H10ClN3O2/c1-6-13-10(15-14-6)7-3-4-8(9(12)5-7)11(16)17-2/h3-5H,1-2H3,(H,13,14,15)
InChIKeyKVFGATIHJRZDFI-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.22
Rot. Bonds2

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

methyl 2-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate (PubChem CID 54015304) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is methyl 2-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate
PubChem CID54015304
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Namemethyl 2-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2n[nH]c(C)n2)cc1Cl
InChIInChI=1S/C11H10ClN3O2/c1-6-13-10(15-14-6)7-3-4-8(9(12)5-7)11(16)17-2/h3-5H,1-2H3,(H,13,14,15)
InChIKeyKVFGATIHJRZDFI-UHFFFAOYSA-N
XLogP2.22
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate?
The IUPAC name of methyl 2-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate (CID 54015304) is methyl 2-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate.
What is the SMILES notation for methyl 2-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate?
The canonical SMILES for methyl 2-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate is COC(=O)c1ccc(-c2n[nH]c(C)n2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate?
The InChIKey is KVFGATIHJRZDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-6-13-10(15-14-6)7-3-4-8(9(12)5-7)11(16)17-2/h3-5H,1-2H3,(H,13,14,15).
What are the key properties of methyl 2-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate?
methyl 2-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate has a molecular weight of 251.67 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate is sourced from PubChem (CID 54015304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).