2-(3-methoxy-1,2,4-triazin-6-yl)acetonitrile

C6H6N4O — CID 84763173

IUPAC2-(3-methoxy-1,2,4-triazin-6-yl)acetonitrile
SMILESCOc1ncc(CC#N)nn1
InChIInChI=1S/C6H6N4O/c1-11-6-8-4-5(2-3-7)9-10-6/h4H,2H2,1H3
InChIKeyBCZBOFYIEYKJQH-UHFFFAOYSA-N
MW150.14 g/mol
LogP-0.05
Rot. Bonds2

About 2-(3-methoxy-1,2,4-triazin-6-yl)acetonitrile

2-(3-methoxy-1,2,4-triazin-6-yl)acetonitrile (PubChem CID 84763173) has the molecular formula C6H6N4O and a molecular weight of 150.14 g/mol. Its IUPAC name is 2-(3-methoxy-1,2,4-triazin-6-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-methoxy-1,2,4-triazin-6-yl)acetonitrile
PubChem CID84763173
Molecular FormulaC6H6N4O
Molecular Weight150.14 g/mol
Exact Mass150.05
IUPAC Name2-(3-methoxy-1,2,4-triazin-6-yl)acetonitrile
SMILESCOc1ncc(CC#N)nn1
InChIInChI=1S/C6H6N4O/c1-11-6-8-4-5(2-3-7)9-10-6/h4H,2H2,1H3
InChIKeyBCZBOFYIEYKJQH-UHFFFAOYSA-N
XLogP-0.05
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.14
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-1,2,4-triazin-6-yl)acetonitrile?
The IUPAC name of 2-(3-methoxy-1,2,4-triazin-6-yl)acetonitrile (CID 84763173) is 2-(3-methoxy-1,2,4-triazin-6-yl)acetonitrile.
What is the SMILES notation for 2-(3-methoxy-1,2,4-triazin-6-yl)acetonitrile?
The canonical SMILES for 2-(3-methoxy-1,2,4-triazin-6-yl)acetonitrile is COc1ncc(CC#N)nn1.
What is the InChIKey of 2-(3-methoxy-1,2,4-triazin-6-yl)acetonitrile?
The InChIKey is BCZBOFYIEYKJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O/c1-11-6-8-4-5(2-3-7)9-10-6/h4H,2H2,1H3.
What are the key properties of 2-(3-methoxy-1,2,4-triazin-6-yl)acetonitrile?
2-(3-methoxy-1,2,4-triazin-6-yl)acetonitrile has a molecular weight of 150.14 g/mol, XLogP of -0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-1,2,4-triazin-6-yl)acetonitrile is sourced from PubChem (CID 84763173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).