1-methyltriazole-4,5-dicarbonitrile

C5H3N5 — CID 69387867

IUPAC1-methyltriazole-4,5-dicarbonitrile
SMILESCn1nnc(C#N)c1C#N
InChIInChI=1S/C5H3N5/c1-10-5(3-7)4(2-6)8-9-10/h1H3
InChIKeyWKDILAYMNIBRDG-UHFFFAOYSA-N
MW133.11 g/mol
LogP-0.44
Rot. Bonds

About 1-methyltriazole-4,5-dicarbonitrile

1-methyltriazole-4,5-dicarbonitrile (PubChem CID 69387867) has the molecular formula C5H3N5 and a molecular weight of 133.11 g/mol. Its IUPAC name is 1-methyltriazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-methyltriazole-4,5-dicarbonitrile
PubChem CID69387867
Molecular FormulaC5H3N5
Molecular Weight133.11 g/mol
Exact Mass133.04
IUPAC Name1-methyltriazole-4,5-dicarbonitrile
SMILESCn1nnc(C#N)c1C#N
InChIInChI=1S/C5H3N5/c1-10-5(3-7)4(2-6)8-9-10/h1H3
InChIKeyWKDILAYMNIBRDG-UHFFFAOYSA-N
XLogP-0.44
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.11
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyltriazole-4,5-dicarbonitrile?
The IUPAC name of 1-methyltriazole-4,5-dicarbonitrile (CID 69387867) is 1-methyltriazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-methyltriazole-4,5-dicarbonitrile?
The canonical SMILES for 1-methyltriazole-4,5-dicarbonitrile is Cn1nnc(C#N)c1C#N.
What is the InChIKey of 1-methyltriazole-4,5-dicarbonitrile?
The InChIKey is WKDILAYMNIBRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N5/c1-10-5(3-7)4(2-6)8-9-10/h1H3.
What are the key properties of 1-methyltriazole-4,5-dicarbonitrile?
1-methyltriazole-4,5-dicarbonitrile has a molecular weight of 133.11 g/mol, XLogP of -0.44, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyltriazole-4,5-dicarbonitrile is sourced from PubChem (CID 69387867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).