2-[(4-methyltriazol-2-yl)methylidene]propanedinitrile

C7H5N5 — CID 12933422

IUPAC2-[(4-methyltriazol-2-yl)methylidene]propanedinitrile
SMILESCc1cnn(C=C(C#N)C#N)n1
InChIInChI=1S/C7H5N5/c1-6-4-10-12(11-6)5-7(2-8)3-9/h4-5H,1H3
InChIKeyDENMXOHJKOWMFC-UHFFFAOYSA-N
MW159.15 g/mol
LogP0.47
Rot. Bonds1

About 2-[(4-methyltriazol-2-yl)methylidene]propanedinitrile

2-[(4-methyltriazol-2-yl)methylidene]propanedinitrile (PubChem CID 12933422) has the molecular formula C7H5N5 and a molecular weight of 159.15 g/mol. Its IUPAC name is 2-[(4-methyltriazol-2-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-methyltriazol-2-yl)methylidene]propanedinitrile
PubChem CID12933422
Molecular FormulaC7H5N5
Molecular Weight159.15 g/mol
Exact Mass159.05
IUPAC Name2-[(4-methyltriazol-2-yl)methylidene]propanedinitrile
SMILESCc1cnn(C=C(C#N)C#N)n1
InChIInChI=1S/C7H5N5/c1-6-4-10-12(11-6)5-7(2-8)3-9/h4-5H,1H3
InChIKeyDENMXOHJKOWMFC-UHFFFAOYSA-N
XLogP0.47
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.15
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyltriazol-2-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-methyltriazol-2-yl)methylidene]propanedinitrile (CID 12933422) is 2-[(4-methyltriazol-2-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-methyltriazol-2-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-methyltriazol-2-yl)methylidene]propanedinitrile is Cc1cnn(C=C(C#N)C#N)n1.
What is the InChIKey of 2-[(4-methyltriazol-2-yl)methylidene]propanedinitrile?
The InChIKey is DENMXOHJKOWMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N5/c1-6-4-10-12(11-6)5-7(2-8)3-9/h4-5H,1H3.
What are the key properties of 2-[(4-methyltriazol-2-yl)methylidene]propanedinitrile?
2-[(4-methyltriazol-2-yl)methylidene]propanedinitrile has a molecular weight of 159.15 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyltriazol-2-yl)methylidene]propanedinitrile is sourced from PubChem (CID 12933422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).