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

C5H6N4 — CID 82650969

IUPAC1,5-dimethyl-1,2,4-triazole-3-carbonitrile
SMILESCc1nc(C#N)nn1C
InChIInChI=1S/C5H6N4/c1-4-7-5(3-6)8-9(4)2/h1-2H3
InChIKeyNFRPZRQUCFTDOC-UHFFFAOYSA-N
MW122.13 g/mol
LogP-0.00
Rot. Bonds

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

1,5-dimethyl-1,2,4-triazole-3-carbonitrile (PubChem CID 82650969) has the molecular formula C5H6N4 and a molecular weight of 122.13 g/mol. Its IUPAC name is 1,5-dimethyl-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1,5-dimethyl-1,2,4-triazole-3-carbonitrile
PubChem CID82650969
Molecular FormulaC5H6N4
Molecular Weight122.13 g/mol
Exact Mass122.06
IUPAC Name1,5-dimethyl-1,2,4-triazole-3-carbonitrile
SMILESCc1nc(C#N)nn1C
InChIInChI=1S/C5H6N4/c1-4-7-5(3-6)8-9(4)2/h1-2H3
InChIKeyNFRPZRQUCFTDOC-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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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1,5-dimethyl-1,2,4-triazole-3-carbonitrile (CID 82650969) is 1,5-dimethyl-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1,5-dimethyl-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1,5-dimethyl-1,2,4-triazole-3-carbonitrile is Cc1nc(C#N)nn1C.
What is the InChIKey of 1,5-dimethyl-1,2,4-triazole-3-carbonitrile?
The InChIKey is NFRPZRQUCFTDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4/c1-4-7-5(3-6)8-9(4)2/h1-2H3.
What are the key properties of 1,5-dimethyl-1,2,4-triazole-3-carbonitrile?
1,5-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 1,5-dimethyl-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 82650969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).