2,5-dimethyl-1,2,4-triazole-3-carbonitrile

C5H6N4 — CID 82650970

IUPAC2,5-dimethyl-1,2,4-triazole-3-carbonitrile
SMILESCc1nc(C#N)n(C)n1
InChIInChI=1S/C5H6N4/c1-4-7-5(3-6)9(2)8-4/h1-2H3
InChIKeyXTILBDYDMYYBNZ-UHFFFAOYSA-N
MW122.13 g/mol
LogP-0.00
Rot. Bonds

About 2,5-dimethyl-1,2,4-triazole-3-carbonitrile

2,5-dimethyl-1,2,4-triazole-3-carbonitrile (PubChem CID 82650970) has the molecular formula C5H6N4 and a molecular weight of 122.13 g/mol. Its IUPAC name is 2,5-dimethyl-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name2,5-dimethyl-1,2,4-triazole-3-carbonitrile
PubChem CID82650970
Molecular FormulaC5H6N4
Molecular Weight122.13 g/mol
Exact Mass122.06
IUPAC Name2,5-dimethyl-1,2,4-triazole-3-carbonitrile
SMILESCc1nc(C#N)n(C)n1
InChIInChI=1S/C5H6N4/c1-4-7-5(3-6)9(2)8-4/h1-2H3
InChIKeyXTILBDYDMYYBNZ-UHFFFAOYSA-N
XLogP-0.00
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl-1H-1,2,4-triazol-3-amine
CID 307976
5-Chloro-1,3-dimethyl-1H-1,2,4-triazole
CID 143397
1,3-dimethyl-1H-1,2,4-triazol-5-amine
CID 307975
3-bromo-1,5-dimethyl-1H-1,2,4-triazole
CID 143394
1H-1,2,4-Triazole, 5-bromo-1,3-dimethyl-
CID 143396
3-bromo-1-methyl-1H-1,2,4-triazole-5-carbonitrile
CID 56776531
2-(1-methyl-1H-1,2,4-triazol-3-yl)acetonitrile
CID 59872479
1-methyl-1H-1,2,4-triazole-3-carbonitrile
CID 60710317
5-amino-1-methyl-1H-1,2,4-triazole-3-carbonitrile
CID 121313892
1,3-Dimethyl-1,2,4-triazole
CID 307977
N,N,3,5-tetramethyl-1,2,4-triazol-4-amine
CID 3419382
3,4,5-Trimethyl-4H-1,2,4-triazole
CID 573470

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 2,5-dimethyl-1,2,4-triazole-3-carbonitrile (CID 82650970) is 2,5-dimethyl-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 2,5-dimethyl-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 2,5-dimethyl-1,2,4-triazole-3-carbonitrile is Cc1nc(C#N)n(C)n1.
What is the InChIKey of 2,5-dimethyl-1,2,4-triazole-3-carbonitrile?
The InChIKey is XTILBDYDMYYBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4/c1-4-7-5(3-6)9(2)8-4/h1-2H3.
What are the key properties of 2,5-dimethyl-1,2,4-triazole-3-carbonitrile?
2,5-dimethyl-1,2,4-triazole-3-carbonitrile has a molecular weight of 122.13 g/mol, XLogP of -0.00, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 82650970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).