(1-propyltetrazol-5-yl)methyl 2,4,6-trimethylbenzoate

C15H20N4O2 — CID 55399432

IUPAC(1-propyltetrazol-5-yl)methyl 2,4,6-trimethylbenzoate
SMILESCCCn1nnnc1COC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C15H20N4O2/c1-5-6-19-13(16-17-18-19)9-21-15(20)14-11(3)7-10(2)8-12(14)4/h7-8H,5-6,9H2,1-4H3
InChIKeyHEDQPMNXSCFBFN-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.37
Rot. Bonds5

About (1-propyltetrazol-5-yl)methyl 2,4,6-trimethylbenzoate

(1-propyltetrazol-5-yl)methyl 2,4,6-trimethylbenzoate (PubChem CID 55399432) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is (1-propyltetrazol-5-yl)methyl 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name(1-propyltetrazol-5-yl)methyl 2,4,6-trimethylbenzoate
PubChem CID55399432
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name(1-propyltetrazol-5-yl)methyl 2,4,6-trimethylbenzoate
SMILESCCCn1nnnc1COC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C15H20N4O2/c1-5-6-19-13(16-17-18-19)9-21-15(20)14-11(3)7-10(2)8-12(14)4/h7-8H,5-6,9H2,1-4H3
InChIKeyHEDQPMNXSCFBFN-UHFFFAOYSA-N
XLogP2.37
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-propyltetrazol-5-yl)methyl 2,4,6-trimethylbenzoate?
The IUPAC name of (1-propyltetrazol-5-yl)methyl 2,4,6-trimethylbenzoate (CID 55399432) is (1-propyltetrazol-5-yl)methyl 2,4,6-trimethylbenzoate.
What is the SMILES notation for (1-propyltetrazol-5-yl)methyl 2,4,6-trimethylbenzoate?
The canonical SMILES for (1-propyltetrazol-5-yl)methyl 2,4,6-trimethylbenzoate is CCCn1nnnc1COC(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of (1-propyltetrazol-5-yl)methyl 2,4,6-trimethylbenzoate?
The InChIKey is HEDQPMNXSCFBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-5-6-19-13(16-17-18-19)9-21-15(20)14-11(3)7-10(2)8-12(14)4/h7-8H,5-6,9H2,1-4H3.
What are the key properties of (1-propyltetrazol-5-yl)methyl 2,4,6-trimethylbenzoate?
(1-propyltetrazol-5-yl)methyl 2,4,6-trimethylbenzoate has a molecular weight of 288.35 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propyltetrazol-5-yl)methyl 2,4,6-trimethylbenzoate is sourced from PubChem (CID 55399432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).