2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile

C6H6N4 — CID 139440180

IUPAC2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile
SMILESC=Cn1cnc(CC#N)n1
InChIInChI=1S/C6H6N4/c1-2-10-5-8-6(9-10)3-4-7/h2,5H,1,3H2
InChIKeyWAMABXZPFMRCPW-UHFFFAOYSA-N
MW134.14 g/mol
LogP0.44
Rot. Bonds2

About 2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile

2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile (PubChem CID 139440180) has the molecular formula C6H6N4 and a molecular weight of 134.14 g/mol. Its IUPAC name is 2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile
PubChem CID139440180
Molecular FormulaC6H6N4
Molecular Weight134.14 g/mol
Exact Mass134.06
IUPAC Name2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile
SMILESC=Cn1cnc(CC#N)n1
InChIInChI=1S/C6H6N4/c1-2-10-5-8-6(9-10)3-4-7/h2,5H,1,3H2
InChIKeyWAMABXZPFMRCPW-UHFFFAOYSA-N
XLogP0.44
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.14
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile?
The IUPAC name of 2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile (CID 139440180) is 2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile.
What is the SMILES notation for 2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile?
The canonical SMILES for 2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile is C=Cn1cnc(CC#N)n1.
What is the InChIKey of 2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile?
The InChIKey is WAMABXZPFMRCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4/c1-2-10-5-8-6(9-10)3-4-7/h2,5H,1,3H2.
What are the key properties of 2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile?
2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile has a molecular weight of 134.14 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile is sourced from PubChem (CID 139440180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).