3-tert-butyl-6-propan-2-yl-1,2,4,5-tetrazine

C9H16N4 — CID 129276218

IUPAC3-tert-butyl-6-propan-2-yl-1,2,4,5-tetrazine
SMILESCC(C)c1nnc(C(C)(C)C)nn1
InChIInChI=1S/C9H16N4/c1-6(2)7-10-12-8(13-11-7)9(3,4)5/h6H,1-5H3
InChIKeyIFCLJSWZVQKKKV-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.69
Rot. Bonds1

About 3-tert-butyl-6-propan-2-yl-1,2,4,5-tetrazine

3-tert-butyl-6-propan-2-yl-1,2,4,5-tetrazine (PubChem CID 129276218) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-tert-butyl-6-propan-2-yl-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-tert-butyl-6-propan-2-yl-1,2,4,5-tetrazine
PubChem CID129276218
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name3-tert-butyl-6-propan-2-yl-1,2,4,5-tetrazine
SMILESCC(C)c1nnc(C(C)(C)C)nn1
InChIInChI=1S/C9H16N4/c1-6(2)7-10-12-8(13-11-7)9(3,4)5/h6H,1-5H3
InChIKeyIFCLJSWZVQKKKV-UHFFFAOYSA-N
XLogP1.69
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-propan-2-yl-1,2,4,5-tetrazine?
The IUPAC name of 3-tert-butyl-6-propan-2-yl-1,2,4,5-tetrazine (CID 129276218) is 3-tert-butyl-6-propan-2-yl-1,2,4,5-tetrazine.
What is the SMILES notation for 3-tert-butyl-6-propan-2-yl-1,2,4,5-tetrazine?
The canonical SMILES for 3-tert-butyl-6-propan-2-yl-1,2,4,5-tetrazine is CC(C)c1nnc(C(C)(C)C)nn1.
What is the InChIKey of 3-tert-butyl-6-propan-2-yl-1,2,4,5-tetrazine?
The InChIKey is IFCLJSWZVQKKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-6(2)7-10-12-8(13-11-7)9(3,4)5/h6H,1-5H3.
What are the key properties of 3-tert-butyl-6-propan-2-yl-1,2,4,5-tetrazine?
3-tert-butyl-6-propan-2-yl-1,2,4,5-tetrazine has a molecular weight of 180.25 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-propan-2-yl-1,2,4,5-tetrazine is sourced from PubChem (CID 129276218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).