2-methyl-3H-1,2,4-triazole-3,4-dicarbonitrile

C5H5N5 — CID 87803793

IUPAC2-methyl-3H-1,2,4-triazole-3,4-dicarbonitrile
SMILESCN1N=CN(C#N)C1C#N
InChIInChI=1S/C5H5N5/c1-9-5(2-6)10(3-7)4-8-9/h4-5H,1H3
InChIKeyWCNHNKIMPMBSPJ-UHFFFAOYSA-N
MW135.13 g/mol
LogP-0.49
Rot. Bonds

About 2-methyl-3H-1,2,4-triazole-3,4-dicarbonitrile

2-methyl-3H-1,2,4-triazole-3,4-dicarbonitrile (PubChem CID 87803793) has the molecular formula C5H5N5 and a molecular weight of 135.13 g/mol. Its IUPAC name is 2-methyl-3H-1,2,4-triazole-3,4-dicarbonitrile.

Molecular Properties

Compound Name2-methyl-3H-1,2,4-triazole-3,4-dicarbonitrile
PubChem CID87803793
Molecular FormulaC5H5N5
Molecular Weight135.13 g/mol
Exact Mass135.05
IUPAC Name2-methyl-3H-1,2,4-triazole-3,4-dicarbonitrile
SMILESCN1N=CN(C#N)C1C#N
InChIInChI=1S/C5H5N5/c1-9-5(2-6)10(3-7)4-8-9/h4-5H,1H3
InChIKeyWCNHNKIMPMBSPJ-UHFFFAOYSA-N
XLogP-0.49
TPSA66.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.13
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile
CID 69385080
4-fluoro-2-methyl-3H-1,2,4-triazole-3-carbonitrile
CID 87803535
2-ethyl-3-fluoro-3H-1,2,4-triazole-4-carbonitrile
CID 87804638
2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole-4-carbonitrile
CID 87805019
2-ethyl-4-fluoro-3H-1,2,4-triazole-3-carbonitrile
CID 87805835
CID 57129895
CID 57129895
2,4-diethyl-3H-1,2,4-triazole
CID 68422192
2-ethyl-4-methyl-3H-1,2,4-triazole-3-carbonitrile
CID 69382957
4-ethyl-2-methyl-3H-1,2,4-triazole-3-carbonitrile
CID 69383867
4-methyl-2-propyl-3H-1,2,4-triazole-3-carbonitrile
CID 69384500
2,3,4-trimethyl-3H-1,2,4-triazole
CID 69384775
2,4-dimethyl-3H-1,2,4-triazole-3-carbonitrile
CID 69384780

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3H-1,2,4-triazole-3,4-dicarbonitrile?
The IUPAC name of 2-methyl-3H-1,2,4-triazole-3,4-dicarbonitrile (CID 87803793) is 2-methyl-3H-1,2,4-triazole-3,4-dicarbonitrile.
What is the SMILES notation for 2-methyl-3H-1,2,4-triazole-3,4-dicarbonitrile?
The canonical SMILES for 2-methyl-3H-1,2,4-triazole-3,4-dicarbonitrile is CN1N=CN(C#N)C1C#N.
What is the InChIKey of 2-methyl-3H-1,2,4-triazole-3,4-dicarbonitrile?
The InChIKey is WCNHNKIMPMBSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5/c1-9-5(2-6)10(3-7)4-8-9/h4-5H,1H3.
What are the key properties of 2-methyl-3H-1,2,4-triazole-3,4-dicarbonitrile?
2-methyl-3H-1,2,4-triazole-3,4-dicarbonitrile has a molecular weight of 135.13 g/mol, XLogP of -0.49, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3H-1,2,4-triazole-3,4-dicarbonitrile is sourced from PubChem (CID 87803793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).