(1-methylbenzotriazol-5-yl)methyl 2-(2-methylphenyl)acetate

C17H17N3O2 — CID 71874807

IUPAC(1-methylbenzotriazol-5-yl)methyl 2-(2-methylphenyl)acetate
SMILESCc1ccccc1CC(=O)OCc1ccc2c(c1)nnn2C
InChIInChI=1S/C17H17N3O2/c1-12-5-3-4-6-14(12)10-17(21)22-11-13-7-8-16-15(9-13)18-19-20(16)2/h3-9H,10-11H2,1-2H3
InChIKeyCWGVMBOIKXHQOH-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.56
Rot. Bonds4

About (1-methylbenzotriazol-5-yl)methyl 2-(2-methylphenyl)acetate

(1-methylbenzotriazol-5-yl)methyl 2-(2-methylphenyl)acetate (PubChem CID 71874807) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is (1-methylbenzotriazol-5-yl)methyl 2-(2-methylphenyl)acetate.

Molecular Properties

Compound Name(1-methylbenzotriazol-5-yl)methyl 2-(2-methylphenyl)acetate
PubChem CID71874807
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name(1-methylbenzotriazol-5-yl)methyl 2-(2-methylphenyl)acetate
SMILESCc1ccccc1CC(=O)OCc1ccc2c(c1)nnn2C
InChIInChI=1S/C17H17N3O2/c1-12-5-3-4-6-14(12)10-17(21)22-11-13-7-8-16-15(9-13)18-19-20(16)2/h3-9H,10-11H2,1-2H3
InChIKeyCWGVMBOIKXHQOH-UHFFFAOYSA-N
XLogP2.56
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methylbenzotriazol-5-yl)methyl 2-(2-methylphenyl)acetate?
The IUPAC name of (1-methylbenzotriazol-5-yl)methyl 2-(2-methylphenyl)acetate (CID 71874807) is (1-methylbenzotriazol-5-yl)methyl 2-(2-methylphenyl)acetate.
What is the SMILES notation for (1-methylbenzotriazol-5-yl)methyl 2-(2-methylphenyl)acetate?
The canonical SMILES for (1-methylbenzotriazol-5-yl)methyl 2-(2-methylphenyl)acetate is Cc1ccccc1CC(=O)OCc1ccc2c(c1)nnn2C.
What is the InChIKey of (1-methylbenzotriazol-5-yl)methyl 2-(2-methylphenyl)acetate?
The InChIKey is CWGVMBOIKXHQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-12-5-3-4-6-14(12)10-17(21)22-11-13-7-8-16-15(9-13)18-19-20(16)2/h3-9H,10-11H2,1-2H3.
What are the key properties of (1-methylbenzotriazol-5-yl)methyl 2-(2-methylphenyl)acetate?
(1-methylbenzotriazol-5-yl)methyl 2-(2-methylphenyl)acetate has a molecular weight of 295.34 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylbenzotriazol-5-yl)methyl 2-(2-methylphenyl)acetate is sourced from PubChem (CID 71874807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).