2-(3,3-difluorobutyl)-1,2,4-triazole-3-carbonitrile

C7H8F2N4 — CID 84660443

IUPAC2-(3,3-difluorobutyl)-1,2,4-triazole-3-carbonitrile
SMILESCC(F)(F)CCn1ncnc1C#N
InChIInChI=1S/C7H8F2N4/c1-7(8,9)2-3-13-6(4-10)11-5-12-13/h5H,2-3H2,1H3
InChIKeyKUKHHRCZIVHZIY-UHFFFAOYSA-N
MW186.17 g/mol
LogP1.20
Rot. Bonds3

About 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carbonitrile

2-(3,3-difluorobutyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 84660443) has the molecular formula C7H8F2N4 and a molecular weight of 186.17 g/mol. Its IUPAC name is 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name2-(3,3-difluorobutyl)-1,2,4-triazole-3-carbonitrile
PubChem CID84660443
Molecular FormulaC7H8F2N4
Molecular Weight186.17 g/mol
Exact Mass186.07
IUPAC Name2-(3,3-difluorobutyl)-1,2,4-triazole-3-carbonitrile
SMILESCC(F)(F)CCn1ncnc1C#N
InChIInChI=1S/C7H8F2N4/c1-7(8,9)2-3-13-6(4-10)11-5-12-13/h5H,2-3H2,1H3
InChIKeyKUKHHRCZIVHZIY-UHFFFAOYSA-N
XLogP1.20
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carbonitrile (CID 84660443) is 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carbonitrile is CC(F)(F)CCn1ncnc1C#N.
What is the InChIKey of 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is KUKHHRCZIVHZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N4/c1-7(8,9)2-3-13-6(4-10)11-5-12-13/h5H,2-3H2,1H3.
What are the key properties of 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carbonitrile?
2-(3,3-difluorobutyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 186.17 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 84660443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).