ethyl 2-(5-methylbenzotriazol-1-yl)acetate

C11H13N3O2 — CID 71658803

IUPACethyl 2-(5-methylbenzotriazol-1-yl)acetate
SMILESCCOC(=O)Cn1nnc2cc(C)ccc21
InChIInChI=1S/C11H13N3O2/c1-3-16-11(15)7-14-10-5-4-8(2)6-9(10)12-13-14/h4-6H,3,7H2,1-2H3
InChIKeyNUHSXKPGRXBJQW-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.30
Rot. Bonds3

About ethyl 2-(5-methylbenzotriazol-1-yl)acetate

ethyl 2-(5-methylbenzotriazol-1-yl)acetate (PubChem CID 71658803) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 2-(5-methylbenzotriazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-methylbenzotriazol-1-yl)acetate
PubChem CID71658803
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Nameethyl 2-(5-methylbenzotriazol-1-yl)acetate
SMILESCCOC(=O)Cn1nnc2cc(C)ccc21
InChIInChI=1S/C11H13N3O2/c1-3-16-11(15)7-14-10-5-4-8(2)6-9(10)12-13-14/h4-6H,3,7H2,1-2H3
InChIKeyNUHSXKPGRXBJQW-UHFFFAOYSA-N
XLogP1.30
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[5-[(3,7-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate
CID 135436204
ethyl 2-[6-[(3,7-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate
CID 135436209
ethyl 2-[5-[(3-propan-2-ylquinoxalin-2-yl)amino]benzotriazol-1-yl]acetate
CID 139233658
1-(5-methylbenzotriazol-1-yl)-N,N-bis[(5-methylbenzotriazol-1-yl)methyl]methanamine
CID 4311938
ethyl 4-(5-methoxybenzotriazol-1-yl)butanoate
CID 155778318
ethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate
CID 91811951
ethyl 2-[5-[(7-chloro-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate
CID 135436203
3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate
CID 55567943
ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)-propylamino]acetate
CID 78902105
ethyl 2-[5-[3-(2-ethoxy-2-oxoethyl)-5-phenyltriazol-4-yl]-4-phenyltriazol-1-yl]acetate
CID 102307382
ethyl 2-[3,5-bis(4-methylphenyl)pyrazol-1-yl]acetate
CID 19586238
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(benzotriazol-1-yl)acetate
CID 51190465

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-methylbenzotriazol-1-yl)acetate?
The IUPAC name of ethyl 2-(5-methylbenzotriazol-1-yl)acetate (CID 71658803) is ethyl 2-(5-methylbenzotriazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(5-methylbenzotriazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(5-methylbenzotriazol-1-yl)acetate is CCOC(=O)Cn1nnc2cc(C)ccc21.
What is the InChIKey of ethyl 2-(5-methylbenzotriazol-1-yl)acetate?
The InChIKey is NUHSXKPGRXBJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-3-16-11(15)7-14-10-5-4-8(2)6-9(10)12-13-14/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-(5-methylbenzotriazol-1-yl)acetate?
ethyl 2-(5-methylbenzotriazol-1-yl)acetate has a molecular weight of 219.24 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-methylbenzotriazol-1-yl)acetate is sourced from PubChem (CID 71658803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).