acetonitrile;2H-triazole

C4H6N4 — CID 22160848

IUPACacetonitrile;2H-triazole
SMILESCC#N.c1cn[nH]n1
InChIInChI=1S/C2H3N3.C2H3N/c1-2-4-5-3-1;1-2-3/h1-2H,(H,3,4,5);1H3
InChIKeyUBVFHKZIXFRDPE-UHFFFAOYSA-N
MW110.12 g/mol
LogP0.33
Rot. Bonds

About acetonitrile;2H-triazole

acetonitrile;2H-triazole (PubChem CID 22160848) has the molecular formula C4H6N4 and a molecular weight of 110.12 g/mol. Its IUPAC name is acetonitrile;2H-triazole.

Molecular Properties

Compound Nameacetonitrile;2H-triazole
PubChem CID22160848
Molecular FormulaC4H6N4
Molecular Weight110.12 g/mol
Exact Mass110.06
IUPAC Nameacetonitrile;2H-triazole
SMILESCC#N.c1cn[nH]n1
InChIInChI=1S/C2H3N3.C2H3N/c1-2-4-5-3-1;1-2-3/h1-2H,(H,3,4,5);1H3
InChIKeyUBVFHKZIXFRDPE-UHFFFAOYSA-N
XLogP0.33
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.12
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;2H-triazole?
The IUPAC name of acetonitrile;2H-triazole (CID 22160848) is acetonitrile;2H-triazole.
What is the SMILES notation for acetonitrile;2H-triazole?
The canonical SMILES for acetonitrile;2H-triazole is CC#N.c1cn[nH]n1.
What is the InChIKey of acetonitrile;2H-triazole?
The InChIKey is UBVFHKZIXFRDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N3.C2H3N/c1-2-4-5-3-1;1-2-3/h1-2H,(H,3,4,5);1H3.
What are the key properties of acetonitrile;2H-triazole?
acetonitrile;2H-triazole has a molecular weight of 110.12 g/mol, XLogP of 0.33, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2H-triazole is sourced from PubChem (CID 22160848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).