5-[[4-(3,4-dimethylpentyl)phenoxy]methyl]-2H-tetrazole

C15H22N4O — CID 20673419

IUPAC5-[[4-(3,4-dimethylpentyl)phenoxy]methyl]-2H-tetrazole
SMILESCC(C)C(C)CCc1ccc(OCc2nn[nH]n2)cc1
InChIInChI=1S/C15H22N4O/c1-11(2)12(3)4-5-13-6-8-14(9-7-13)20-10-15-16-18-19-17-15/h6-9,11-12H,4-5,10H2,1-3H3,(H,16,17,18,19)
InChIKeyTULGEVXXWVXHTF-UHFFFAOYSA-N
MW274.37 g/mol
LogP3.00
Rot. Bonds7

About 5-[[4-(3,4-dimethylpentyl)phenoxy]methyl]-2H-tetrazole

5-[[4-(3,4-dimethylpentyl)phenoxy]methyl]-2H-tetrazole (PubChem CID 20673419) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 5-[[4-(3,4-dimethylpentyl)phenoxy]methyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[[4-(3,4-dimethylpentyl)phenoxy]methyl]-2H-tetrazole
PubChem CID20673419
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name5-[[4-(3,4-dimethylpentyl)phenoxy]methyl]-2H-tetrazole
SMILESCC(C)C(C)CCc1ccc(OCc2nn[nH]n2)cc1
InChIInChI=1S/C15H22N4O/c1-11(2)12(3)4-5-13-6-8-14(9-7-13)20-10-15-16-18-19-17-15/h6-9,11-12H,4-5,10H2,1-3H3,(H,16,17,18,19)
InChIKeyTULGEVXXWVXHTF-UHFFFAOYSA-N
XLogP3.00
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3,4-dimethylpentyl)phenoxy]methyl]-2H-tetrazole?
The IUPAC name of 5-[[4-(3,4-dimethylpentyl)phenoxy]methyl]-2H-tetrazole (CID 20673419) is 5-[[4-(3,4-dimethylpentyl)phenoxy]methyl]-2H-tetrazole.
What is the SMILES notation for 5-[[4-(3,4-dimethylpentyl)phenoxy]methyl]-2H-tetrazole?
The canonical SMILES for 5-[[4-(3,4-dimethylpentyl)phenoxy]methyl]-2H-tetrazole is CC(C)C(C)CCc1ccc(OCc2nn[nH]n2)cc1.
What is the InChIKey of 5-[[4-(3,4-dimethylpentyl)phenoxy]methyl]-2H-tetrazole?
The InChIKey is TULGEVXXWVXHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-11(2)12(3)4-5-13-6-8-14(9-7-13)20-10-15-16-18-19-17-15/h6-9,11-12H,4-5,10H2,1-3H3,(H,16,17,18,19).
What are the key properties of 5-[[4-(3,4-dimethylpentyl)phenoxy]methyl]-2H-tetrazole?
5-[[4-(3,4-dimethylpentyl)phenoxy]methyl]-2H-tetrazole has a molecular weight of 274.37 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3,4-dimethylpentyl)phenoxy]methyl]-2H-tetrazole is sourced from PubChem (CID 20673419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).