1-(3-tert-butylphenyl)-4-(oxetan-3-yl)tetrazol-5-one

C14H18N4O2 — CID 121300555

IUPAC1-(3-tert-butylphenyl)-4-(oxetan-3-yl)tetrazol-5-one
SMILESCC(C)(C)c1cccc(-n2nnn(C3COC3)c2=O)c1
InChIInChI=1S/C14H18N4O2/c1-14(2,3)10-5-4-6-11(7-10)17-13(19)18(16-15-17)12-8-20-9-12/h4-7,12H,8-9H2,1-3H3
InChIKeyZFHMFUCHGWRLOG-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.30
Rot. Bonds2

About 1-(3-tert-butylphenyl)-4-(oxetan-3-yl)tetrazol-5-one

1-(3-tert-butylphenyl)-4-(oxetan-3-yl)tetrazol-5-one (PubChem CID 121300555) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-(3-tert-butylphenyl)-4-(oxetan-3-yl)tetrazol-5-one.

Molecular Properties

Compound Name1-(3-tert-butylphenyl)-4-(oxetan-3-yl)tetrazol-5-one
PubChem CID121300555
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name1-(3-tert-butylphenyl)-4-(oxetan-3-yl)tetrazol-5-one
SMILESCC(C)(C)c1cccc(-n2nnn(C3COC3)c2=O)c1
InChIInChI=1S/C14H18N4O2/c1-14(2,3)10-5-4-6-11(7-10)17-13(19)18(16-15-17)12-8-20-9-12/h4-7,12H,8-9H2,1-3H3
InChIKeyZFHMFUCHGWRLOG-UHFFFAOYSA-N
XLogP1.30
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylphenyl)-4-(oxetan-3-yl)tetrazol-5-one?
The IUPAC name of 1-(3-tert-butylphenyl)-4-(oxetan-3-yl)tetrazol-5-one (CID 121300555) is 1-(3-tert-butylphenyl)-4-(oxetan-3-yl)tetrazol-5-one.
What is the SMILES notation for 1-(3-tert-butylphenyl)-4-(oxetan-3-yl)tetrazol-5-one?
The canonical SMILES for 1-(3-tert-butylphenyl)-4-(oxetan-3-yl)tetrazol-5-one is CC(C)(C)c1cccc(-n2nnn(C3COC3)c2=O)c1.
What is the InChIKey of 1-(3-tert-butylphenyl)-4-(oxetan-3-yl)tetrazol-5-one?
The InChIKey is ZFHMFUCHGWRLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-14(2,3)10-5-4-6-11(7-10)17-13(19)18(16-15-17)12-8-20-9-12/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 1-(3-tert-butylphenyl)-4-(oxetan-3-yl)tetrazol-5-one?
1-(3-tert-butylphenyl)-4-(oxetan-3-yl)tetrazol-5-one has a molecular weight of 274.32 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylphenyl)-4-(oxetan-3-yl)tetrazol-5-one is sourced from PubChem (CID 121300555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).