2,4-dimethyl-3H-1,2,4-triazole-3-carbonitrile

C5H8N4 — CID 69384780

IUPAC2,4-dimethyl-3H-1,2,4-triazole-3-carbonitrile
SMILESCN1C=NN(C)C1C#N
InChIInChI=1S/C5H8N4/c1-8-4-7-9(2)5(8)3-6/h4-5H,1-2H3
InChIKeyOWQDNVZISWSWLF-UHFFFAOYSA-N
MW124.15 g/mol
LogP-0.34
Rot. Bonds

About 2,4-dimethyl-3H-1,2,4-triazole-3-carbonitrile

2,4-dimethyl-3H-1,2,4-triazole-3-carbonitrile (PubChem CID 69384780) has the molecular formula C5H8N4 and a molecular weight of 124.15 g/mol. Its IUPAC name is 2,4-dimethyl-3H-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name2,4-dimethyl-3H-1,2,4-triazole-3-carbonitrile
PubChem CID69384780
Molecular FormulaC5H8N4
Molecular Weight124.15 g/mol
Exact Mass124.07
IUPAC Name2,4-dimethyl-3H-1,2,4-triazole-3-carbonitrile
SMILESCN1C=NN(C)C1C#N
InChIInChI=1S/C5H8N4/c1-8-4-7-9(2)5(8)3-6/h4-5H,1-2H3
InChIKeyOWQDNVZISWSWLF-UHFFFAOYSA-N
XLogP-0.34
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.15
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3H-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 2,4-dimethyl-3H-1,2,4-triazole-3-carbonitrile (CID 69384780) is 2,4-dimethyl-3H-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 2,4-dimethyl-3H-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 2,4-dimethyl-3H-1,2,4-triazole-3-carbonitrile is CN1C=NN(C)C1C#N.
What is the InChIKey of 2,4-dimethyl-3H-1,2,4-triazole-3-carbonitrile?
The InChIKey is OWQDNVZISWSWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4/c1-8-4-7-9(2)5(8)3-6/h4-5H,1-2H3.
What are the key properties of 2,4-dimethyl-3H-1,2,4-triazole-3-carbonitrile?
2,4-dimethyl-3H-1,2,4-triazole-3-carbonitrile has a molecular weight of 124.15 g/mol, XLogP of -0.34, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3H-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 69384780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).