acetonitrile;1,3,5-triazine

C5H6N4 — CID 174604429

IUPACacetonitrile;1,3,5-triazine
SMILESCC#N.c1ncncn1
InChIInChI=1S/C3H3N3.C2H3N/c1-4-2-6-3-5-1;1-2-3/h1-3H;1H3
InChIKeyISBJNEKIOXFZKM-UHFFFAOYSA-N
MW122.13 g/mol
LogP0.40
Rot. Bonds

About acetonitrile;1,3,5-triazine

acetonitrile;1,3,5-triazine (PubChem CID 174604429) has the molecular formula C5H6N4 and a molecular weight of 122.13 g/mol. Its IUPAC name is acetonitrile;1,3,5-triazine.

Molecular Properties

Compound Nameacetonitrile;1,3,5-triazine
PubChem CID174604429
Molecular FormulaC5H6N4
Molecular Weight122.13 g/mol
Exact Mass122.06
IUPAC Nameacetonitrile;1,3,5-triazine
SMILESCC#N.c1ncncn1
InChIInChI=1S/C3H3N3.C2H3N/c1-4-2-6-3-5-1;1-2-3/h1-3H;1H3
InChIKeyISBJNEKIOXFZKM-UHFFFAOYSA-N
XLogP0.40
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;1,3,5-triazine?
The IUPAC name of acetonitrile;1,3,5-triazine (CID 174604429) is acetonitrile;1,3,5-triazine.
What is the SMILES notation for acetonitrile;1,3,5-triazine?
The canonical SMILES for acetonitrile;1,3,5-triazine is CC#N.c1ncncn1.
What is the InChIKey of acetonitrile;1,3,5-triazine?
The InChIKey is ISBJNEKIOXFZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3.C2H3N/c1-4-2-6-3-5-1;1-2-3/h1-3H;1H3.
What are the key properties of acetonitrile;1,3,5-triazine?
acetonitrile;1,3,5-triazine has a molecular weight of 122.13 g/mol, XLogP of 0.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1,3,5-triazine is sourced from PubChem (CID 174604429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).