(1-propyltetrazol-5-yl)methyl 2-(4-propan-2-ylphenoxy)acetate

C16H22N4O3 — CID 55402641

IUPAC(1-propyltetrazol-5-yl)methyl 2-(4-propan-2-ylphenoxy)acetate
SMILESCCCn1nnnc1COC(=O)COc1ccc(C(C)C)cc1
InChIInChI=1S/C16H22N4O3/c1-4-9-20-15(17-18-19-20)10-23-16(21)11-22-14-7-5-13(6-8-14)12(2)3/h5-8,12H,4,9-11H2,1-3H3
InChIKeyAXPUFGSPNYTCRT-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.33
Rot. Bonds8

About (1-propyltetrazol-5-yl)methyl 2-(4-propan-2-ylphenoxy)acetate

(1-propyltetrazol-5-yl)methyl 2-(4-propan-2-ylphenoxy)acetate (PubChem CID 55402641) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is (1-propyltetrazol-5-yl)methyl 2-(4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name(1-propyltetrazol-5-yl)methyl 2-(4-propan-2-ylphenoxy)acetate
PubChem CID55402641
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name(1-propyltetrazol-5-yl)methyl 2-(4-propan-2-ylphenoxy)acetate
SMILESCCCn1nnnc1COC(=O)COc1ccc(C(C)C)cc1
InChIInChI=1S/C16H22N4O3/c1-4-9-20-15(17-18-19-20)10-23-16(21)11-22-14-7-5-13(6-8-14)12(2)3/h5-8,12H,4,9-11H2,1-3H3
InChIKeyAXPUFGSPNYTCRT-UHFFFAOYSA-N
XLogP2.33
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1-propyltetrazol-5-yl)methyl 2-phenoxyacetate
CID 55397419
(1-propyltetrazol-5-yl)methyl 2-(2,6-dimethylphenoxy)acetate
CID 55400541
(1-propyltetrazol-5-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 18204568
(1-propyltetrazol-5-yl)methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 55476826
(1-propyltetrazol-5-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 55396975
N-methyl-4-[(1-propyltetrazol-5-yl)methoxy]aniline
CID 54908824
(1-butyltetrazol-5-yl)methyl 2-(2-benzylphenoxy)acetate
CID 55390176
acetyl 2-(4-propan-2-ylphenoxy)acetate
CID 87594252
(1-propyltetrazol-5-yl)methyl furan-3-carboxylate
CID 55463280
(1-propyltetrazol-5-yl)methyl 2-(4-oxoquinazolin-3-yl)acetate
CID 9405619
(1-propyltetrazol-5-yl)methyl (2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 39968413
(1-propyltetrazol-5-yl)methyl 4-(dimethylamino)benzoate
CID 55397270

Frequently Asked Questions

What is the IUPAC name of (1-propyltetrazol-5-yl)methyl 2-(4-propan-2-ylphenoxy)acetate?
The IUPAC name of (1-propyltetrazol-5-yl)methyl 2-(4-propan-2-ylphenoxy)acetate (CID 55402641) is (1-propyltetrazol-5-yl)methyl 2-(4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for (1-propyltetrazol-5-yl)methyl 2-(4-propan-2-ylphenoxy)acetate?
The canonical SMILES for (1-propyltetrazol-5-yl)methyl 2-(4-propan-2-ylphenoxy)acetate is CCCn1nnnc1COC(=O)COc1ccc(C(C)C)cc1.
What is the InChIKey of (1-propyltetrazol-5-yl)methyl 2-(4-propan-2-ylphenoxy)acetate?
The InChIKey is AXPUFGSPNYTCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-4-9-20-15(17-18-19-20)10-23-16(21)11-22-14-7-5-13(6-8-14)12(2)3/h5-8,12H,4,9-11H2,1-3H3.
What are the key properties of (1-propyltetrazol-5-yl)methyl 2-(4-propan-2-ylphenoxy)acetate?
(1-propyltetrazol-5-yl)methyl 2-(4-propan-2-ylphenoxy)acetate has a molecular weight of 318.38 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propyltetrazol-5-yl)methyl 2-(4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 55402641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).