1-[5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-4-methyltetrazol-5-one

C19H28N6O2 — CID 121300473

IUPAC1-[5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cc(C(C)(C)C)ccc2N2CCN(C3COC3)CC2)c1=O
InChIInChI=1S/C19H28N6O2/c1-19(2,3)14-5-6-16(17(11-14)25-18(26)22(4)20-21-25)24-9-7-23(8-10-24)15-12-27-13-15/h5-6,11,15H,7-10,12-13H2,1-4H3
InChIKeyJZFATZFBQCVFHO-UHFFFAOYSA-N
MW372.47 g/mol
LogP0.78
Rot. Bonds3

About 1-[5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-4-methyltetrazol-5-one

1-[5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-4-methyltetrazol-5-one (PubChem CID 121300473) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-4-methyltetrazol-5-one
PubChem CID121300473
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Name1-[5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cc(C(C)(C)C)ccc2N2CCN(C3COC3)CC2)c1=O
InChIInChI=1S/C19H28N6O2/c1-19(2,3)14-5-6-16(17(11-14)25-18(26)22(4)20-21-25)24-9-7-23(8-10-24)15-12-27-13-15/h5-6,11,15H,7-10,12-13H2,1-4H3
InChIKeyJZFATZFBQCVFHO-UHFFFAOYSA-N
XLogP0.78
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-4-methyltetrazol-5-one (CID 121300473) is 1-[5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cc(C(C)(C)C)ccc2N2CCN(C3COC3)CC2)c1=O.
What is the InChIKey of 1-[5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is JZFATZFBQCVFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-19(2,3)14-5-6-16(17(11-14)25-18(26)22(4)20-21-25)24-9-7-23(8-10-24)15-12-27-13-15/h5-6,11,15H,7-10,12-13H2,1-4H3.
What are the key properties of 1-[5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-4-methyltetrazol-5-one?
1-[5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 372.47 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 121300473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).