pentane-2,3,4-triimine

C5H9N3 — CID 142381690

IUPACpentane-2,3,4-triimine
SMILES[H]N=C(/C(C)=N/[H])/C(C)=N/[H]
InChIInChI=1S/C5H9N3/c1-3(6)5(8)4(2)7/h6-8H,1-2H3/b6-3+,7-4+
InChIKeyBPJHSAMAEHYOSH-XOKGJFMYSA-N
MW111.15 g/mol
LogP1.09
Rot. Bonds2

About pentane-2,3,4-triimine

pentane-2,3,4-triimine (PubChem CID 142381690) has the molecular formula C5H9N3 and a molecular weight of 111.15 g/mol. Its IUPAC name is pentane-2,3,4-triimine.

Molecular Properties

Compound Namepentane-2,3,4-triimine
PubChem CID142381690
Molecular FormulaC5H9N3
Molecular Weight111.15 g/mol
Exact Mass111.08
IUPAC Namepentane-2,3,4-triimine
SMILES[H]N=C(/C(C)=N/[H])/C(C)=N/[H]
InChIInChI=1S/C5H9N3/c1-3(6)5(8)4(2)7/h6-8H,1-2H3/b6-3+,7-4+
InChIKeyBPJHSAMAEHYOSH-XOKGJFMYSA-N
XLogP1.09
TPSA71.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.15
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentane-2,3,4-triimine?
The IUPAC name of pentane-2,3,4-triimine (CID 142381690) is pentane-2,3,4-triimine.
What is the SMILES notation for pentane-2,3,4-triimine?
The canonical SMILES for pentane-2,3,4-triimine is [H]N=C(/C(C)=N/[H])/C(C)=N/[H].
What is the InChIKey of pentane-2,3,4-triimine?
The InChIKey is BPJHSAMAEHYOSH-XOKGJFMYSA-N. The full InChI is InChI=1S/C5H9N3/c1-3(6)5(8)4(2)7/h6-8H,1-2H3/b6-3+,7-4+.
What are the key properties of pentane-2,3,4-triimine?
pentane-2,3,4-triimine has a molecular weight of 111.15 g/mol, XLogP of 1.09, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-2,3,4-triimine is sourced from PubChem (CID 142381690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).