methyl 4-(2H-triazol-4-yl)benzoate

C10H9N3O2 — CID 11229458

IUPACmethyl 4-(2H-triazol-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C10H9N3O2/c1-15-10(14)8-4-2-7(3-5-8)9-6-11-13-12-9/h2-6H,1H3,(H,11,12,13)
InChIKeyGYNFUJOSHSULDF-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.26
Rot. Bonds2

About methyl 4-(2H-triazol-4-yl)benzoate

methyl 4-(2H-triazol-4-yl)benzoate (PubChem CID 11229458) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is methyl 4-(2H-triazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2H-triazol-4-yl)benzoate
PubChem CID11229458
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Namemethyl 4-(2H-triazol-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C10H9N3O2/c1-15-10(14)8-4-2-7(3-5-8)9-6-11-13-12-9/h2-6H,1H3,(H,11,12,13)
InChIKeyGYNFUJOSHSULDF-UHFFFAOYSA-N
XLogP1.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2H-triazol-4-yl)benzoate?
The IUPAC name of methyl 4-(2H-triazol-4-yl)benzoate (CID 11229458) is methyl 4-(2H-triazol-4-yl)benzoate.
What is the SMILES notation for methyl 4-(2H-triazol-4-yl)benzoate?
The canonical SMILES for methyl 4-(2H-triazol-4-yl)benzoate is COC(=O)c1ccc(-c2cn[nH]n2)cc1.
What is the InChIKey of methyl 4-(2H-triazol-4-yl)benzoate?
The InChIKey is GYNFUJOSHSULDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c1-15-10(14)8-4-2-7(3-5-8)9-6-11-13-12-9/h2-6H,1H3,(H,11,12,13).
What are the key properties of methyl 4-(2H-triazol-4-yl)benzoate?
methyl 4-(2H-triazol-4-yl)benzoate has a molecular weight of 203.20 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2H-triazol-4-yl)benzoate is sourced from PubChem (CID 11229458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).