(5-methyl-2-propan-2-ylphenyl) 2-(2H-tetrazol-5-yl)acetate

C13H16N4O2 — CID 142678181

IUPAC(5-methyl-2-propan-2-ylphenyl) 2-(2H-tetrazol-5-yl)acetate
SMILESCc1ccc(C(C)C)c(OC(=O)Cc2nn[nH]n2)c1
InChIInChI=1S/C13H16N4O2/c1-8(2)10-5-4-9(3)6-11(10)19-13(18)7-12-14-16-17-15-12/h4-6,8H,7H2,1-3H3,(H,14,15,16,17)
InChIKeyIYGMWKWHMFUFFA-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.78
Rot. Bonds4

About (5-methyl-2-propan-2-ylphenyl) 2-(2H-tetrazol-5-yl)acetate

(5-methyl-2-propan-2-ylphenyl) 2-(2H-tetrazol-5-yl)acetate (PubChem CID 142678181) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) 2-(2H-tetrazol-5-yl)acetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) 2-(2H-tetrazol-5-yl)acetate
PubChem CID142678181
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name(5-methyl-2-propan-2-ylphenyl) 2-(2H-tetrazol-5-yl)acetate
SMILESCc1ccc(C(C)C)c(OC(=O)Cc2nn[nH]n2)c1
InChIInChI=1S/C13H16N4O2/c1-8(2)10-5-4-9(3)6-11(10)19-13(18)7-12-14-16-17-15-12/h4-6,8H,7H2,1-3H3,(H,14,15,16,17)
InChIKeyIYGMWKWHMFUFFA-UHFFFAOYSA-N
XLogP1.78
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5-methyl-2-propan-2-ylphenyl) carbonate
CID 162444144
2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 681895
(3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 680450
(5-methyl-2-propan-2-ylphenyl) 4-methoxybutanoate
CID 78894828
propan-2-yl 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 54941393
(3,5-dimethoxyphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8758790
(5-methyl-2-propan-2-ylphenyl) (Z)-2-methylbut-2-enoate
CID 24862589
2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 47095241
2-(3,4-dichlorophenyl)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide
CID 2434922
(5-methyl-2-propan-2-ylphenyl) 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate
CID 18827583
(5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-dipropoxybenzoate
CID 142647275
5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854469

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) 2-(2H-tetrazol-5-yl)acetate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) 2-(2H-tetrazol-5-yl)acetate (CID 142678181) is (5-methyl-2-propan-2-ylphenyl) 2-(2H-tetrazol-5-yl)acetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) 2-(2H-tetrazol-5-yl)acetate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) 2-(2H-tetrazol-5-yl)acetate is Cc1ccc(C(C)C)c(OC(=O)Cc2nn[nH]n2)c1.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) 2-(2H-tetrazol-5-yl)acetate?
The InChIKey is IYGMWKWHMFUFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-8(2)10-5-4-9(3)6-11(10)19-13(18)7-12-14-16-17-15-12/h4-6,8H,7H2,1-3H3,(H,14,15,16,17).
What are the key properties of (5-methyl-2-propan-2-ylphenyl) 2-(2H-tetrazol-5-yl)acetate?
(5-methyl-2-propan-2-ylphenyl) 2-(2H-tetrazol-5-yl)acetate has a molecular weight of 260.30 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) 2-(2H-tetrazol-5-yl)acetate is sourced from PubChem (CID 142678181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).