1-ethyl-3,5-bis(isocyanomethyl)-1,3,5-triazinane

C9H15N5 — CID 58761110

IUPAC1-ethyl-3,5-bis(isocyanomethyl)-1,3,5-triazinane
SMILES[C-]#[N+]CN1CN(CC)CN(C[N+]#[C-])C1
InChIInChI=1S/C9H15N5/c1-4-12-7-13(5-10-2)9-14(8-12)6-11-3/h4-9H2,1H3
InChIKeyXCKFSFUAUZLWOL-UHFFFAOYSA-N
MW193.25 g/mol
LogP0.55
Rot. Bonds3

About 1-ethyl-3,5-bis(isocyanomethyl)-1,3,5-triazinane

1-ethyl-3,5-bis(isocyanomethyl)-1,3,5-triazinane (PubChem CID 58761110) has the molecular formula C9H15N5 and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-ethyl-3,5-bis(isocyanomethyl)-1,3,5-triazinane.

Molecular Properties

Compound Name1-ethyl-3,5-bis(isocyanomethyl)-1,3,5-triazinane
PubChem CID58761110
Molecular FormulaC9H15N5
Molecular Weight193.25 g/mol
Exact Mass193.13
IUPAC Name1-ethyl-3,5-bis(isocyanomethyl)-1,3,5-triazinane
SMILES[C-]#[N+]CN1CN(CC)CN(C[N+]#[C-])C1
InChIInChI=1S/C9H15N5/c1-4-12-7-13(5-10-2)9-14(8-12)6-11-3/h4-9H2,1H3
InChIKeyXCKFSFUAUZLWOL-UHFFFAOYSA-N
XLogP0.55
TPSA18.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,5-bis(isocyanomethyl)-1,3,5-triazinane?
The IUPAC name of 1-ethyl-3,5-bis(isocyanomethyl)-1,3,5-triazinane (CID 58761110) is 1-ethyl-3,5-bis(isocyanomethyl)-1,3,5-triazinane.
What is the SMILES notation for 1-ethyl-3,5-bis(isocyanomethyl)-1,3,5-triazinane?
The canonical SMILES for 1-ethyl-3,5-bis(isocyanomethyl)-1,3,5-triazinane is [C-]#[N+]CN1CN(CC)CN(C[N+]#[C-])C1.
What is the InChIKey of 1-ethyl-3,5-bis(isocyanomethyl)-1,3,5-triazinane?
The InChIKey is XCKFSFUAUZLWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5/c1-4-12-7-13(5-10-2)9-14(8-12)6-11-3/h4-9H2,1H3.
What are the key properties of 1-ethyl-3,5-bis(isocyanomethyl)-1,3,5-triazinane?
1-ethyl-3,5-bis(isocyanomethyl)-1,3,5-triazinane has a molecular weight of 193.25 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,5-bis(isocyanomethyl)-1,3,5-triazinane is sourced from PubChem (CID 58761110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).