(4,5-dimethyltriazol-1-yl) 4-methoxybenzoate

C12H13N3O3 — CID 131845847

IUPAC(4,5-dimethyltriazol-1-yl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)On2nnc(C)c2C)cc1
InChIInChI=1S/C12H13N3O3/c1-8-9(2)15(14-13-8)18-12(16)10-4-6-11(17-3)7-5-10/h4-7H,1-3H3
InChIKeyVQNUDGNIEFWTQA-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.17
Rot. Bonds3

About (4,5-dimethyltriazol-1-yl) 4-methoxybenzoate

(4,5-dimethyltriazol-1-yl) 4-methoxybenzoate (PubChem CID 131845847) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is (4,5-dimethyltriazol-1-yl) 4-methoxybenzoate.

Molecular Properties

Compound Name(4,5-dimethyltriazol-1-yl) 4-methoxybenzoate
PubChem CID131845847
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name(4,5-dimethyltriazol-1-yl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)On2nnc(C)c2C)cc1
InChIInChI=1S/C12H13N3O3/c1-8-9(2)15(14-13-8)18-12(16)10-4-6-11(17-3)7-5-10/h4-7H,1-3H3
InChIKeyVQNUDGNIEFWTQA-UHFFFAOYSA-N
XLogP1.17
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
benzotriazol-1-yl 4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 22713240
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
[4-(tetrazol-1-yl)phenyl] 4-methoxybenzoate
CID 20896810
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
formic acid;methyl 4-methoxybenzoate
CID 159779883
anisole;methyl 4-methoxybenzoate
CID 158093995
(4,5-dimethyl-1,3-thiazol-2-yl)-(4-methoxyphenyl)methanone
CID 102361640
ethenyl 4-methoxybenzoate;propan-2-one
CID 70140612
(2,2-dimethylhydrazinyl) 4-methoxybenzoate
CID 10656048
(4-methoxybenzoyl)oxymethyl 4-methylbenzoate
CID 134487475
2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-methoxyphenyl)ethanone
CID 9421908

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyltriazol-1-yl) 4-methoxybenzoate?
The IUPAC name of (4,5-dimethyltriazol-1-yl) 4-methoxybenzoate (CID 131845847) is (4,5-dimethyltriazol-1-yl) 4-methoxybenzoate.
What is the SMILES notation for (4,5-dimethyltriazol-1-yl) 4-methoxybenzoate?
The canonical SMILES for (4,5-dimethyltriazol-1-yl) 4-methoxybenzoate is COc1ccc(C(=O)On2nnc(C)c2C)cc1.
What is the InChIKey of (4,5-dimethyltriazol-1-yl) 4-methoxybenzoate?
The InChIKey is VQNUDGNIEFWTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8-9(2)15(14-13-8)18-12(16)10-4-6-11(17-3)7-5-10/h4-7H,1-3H3.
What are the key properties of (4,5-dimethyltriazol-1-yl) 4-methoxybenzoate?
(4,5-dimethyltriazol-1-yl) 4-methoxybenzoate has a molecular weight of 247.25 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyltriazol-1-yl) 4-methoxybenzoate is sourced from PubChem (CID 131845847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).