1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;methane

C20H44N8 — CID 159039475

IUPAC1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;methane
SMILESC.C.CC(C)(C)c1nnn(C(C)(C)C)n1.CC(C)(C)c1nnnn1C(C)(C)C
InChIInChI=1S/2C9H18N4.2CH4/c1-8(2,3)7-10-11-12-13(7)9(4,5)6;1-8(2,3)7-10-12-13(11-7)9(4,5)6;;/h2*1-6H3;2*1H4
InChIKeyJVWHHXRWBJOUSN-UHFFFAOYSA-N
MW396.63 g/mol
LogP4.72
Rot. Bonds

About 1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;methane

1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;methane (PubChem CID 159039475) has the molecular formula C20H44N8 and a molecular weight of 396.63 g/mol. Its IUPAC name is 1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;methane.

Molecular Properties

Compound Name1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;methane
PubChem CID159039475
Molecular FormulaC20H44N8
Molecular Weight396.63 g/mol
Exact Mass396.37
IUPAC Name1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;methane
SMILESC.C.CC(C)(C)c1nnn(C(C)(C)C)n1.CC(C)(C)c1nnnn1C(C)(C)C
InChIInChI=1S/2C9H18N4.2CH4/c1-8(2,3)7-10-11-12-13(7)9(4,5)6;1-8(2,3)7-10-12-13(11-7)9(4,5)6;;/h2*1-6H3;2*1H4
InChIKeyJVWHHXRWBJOUSN-UHFFFAOYSA-N
XLogP4.72
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.63
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;methane?
The IUPAC name of 1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;methane (CID 159039475) is 1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;methane.
What is the SMILES notation for 1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;methane?
The canonical SMILES for 1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;methane is C.C.CC(C)(C)c1nnn(C(C)(C)C)n1.CC(C)(C)c1nnnn1C(C)(C)C.
What is the InChIKey of 1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;methane?
The InChIKey is JVWHHXRWBJOUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H18N4.2CH4/c1-8(2,3)7-10-11-12-13(7)9(4,5)6;1-8(2,3)7-10-12-13(11-7)9(4,5)6;;/h2*1-6H3;2*1H4.
What are the key properties of 1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;methane?
1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;methane has a molecular weight of 396.63 g/mol, XLogP of 4.72, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;methane is sourced from PubChem (CID 159039475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).