6-propan-2-ylpentazine

C4H7N5 — CID 146184208

IUPAC6-propan-2-ylpentazine
SMILESCC(C)c1nnnnn1
InChIInChI=1S/C4H7N5/c1-3(2)4-5-7-9-8-6-4/h3H,1-2H3
InChIKeyXTZCFVFJVGAKGD-UHFFFAOYSA-N
MW125.13 g/mol
LogP-0.22
Rot. Bonds1

About 6-propan-2-ylpentazine

6-propan-2-ylpentazine (PubChem CID 146184208) has the molecular formula C4H7N5 and a molecular weight of 125.13 g/mol. Its IUPAC name is 6-propan-2-ylpentazine.

Molecular Properties

Compound Name6-propan-2-ylpentazine
PubChem CID146184208
Molecular FormulaC4H7N5
Molecular Weight125.13 g/mol
Exact Mass125.07
IUPAC Name6-propan-2-ylpentazine
SMILESCC(C)c1nnnnn1
InChIInChI=1S/C4H7N5/c1-3(2)4-5-7-9-8-6-4/h3H,1-2H3
InChIKeyXTZCFVFJVGAKGD-UHFFFAOYSA-N
XLogP-0.22
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-ylpentazine?
The IUPAC name of 6-propan-2-ylpentazine (CID 146184208) is 6-propan-2-ylpentazine.
What is the SMILES notation for 6-propan-2-ylpentazine?
The canonical SMILES for 6-propan-2-ylpentazine is CC(C)c1nnnnn1.
What is the InChIKey of 6-propan-2-ylpentazine?
The InChIKey is XTZCFVFJVGAKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N5/c1-3(2)4-5-7-9-8-6-4/h3H,1-2H3.
What are the key properties of 6-propan-2-ylpentazine?
6-propan-2-ylpentazine has a molecular weight of 125.13 g/mol, XLogP of -0.22, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-ylpentazine is sourced from PubChem (CID 146184208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).