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

C7H9FN4 — CID 84652992

IUPAC2-(3-fluorobutyl)-1,2,4-triazole-3-carbonitrile
SMILESCC(F)CCn1ncnc1C#N
InChIInChI=1S/C7H9FN4/c1-6(8)2-3-12-7(4-9)10-5-11-12/h5-6H,2-3H2,1H3
InChIKeyVDLYNGSGXJWBJS-UHFFFAOYSA-N
MW168.17 g/mol
LogP0.90
Rot. Bonds3

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

2-(3-fluorobutyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 84652992) has the molecular formula C7H9FN4 and a molecular weight of 168.17 g/mol. Its IUPAC name is 2-(3-fluorobutyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name2-(3-fluorobutyl)-1,2,4-triazole-3-carbonitrile
PubChem CID84652992
Molecular FormulaC7H9FN4
Molecular Weight168.17 g/mol
Exact Mass168.08
IUPAC Name2-(3-fluorobutyl)-1,2,4-triazole-3-carbonitrile
SMILESCC(F)CCn1ncnc1C#N
InChIInChI=1S/C7H9FN4/c1-6(8)2-3-12-7(4-9)10-5-11-12/h5-6H,2-3H2,1H3
InChIKeyVDLYNGSGXJWBJS-UHFFFAOYSA-N
XLogP0.90
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorobutyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 2-(3-fluorobutyl)-1,2,4-triazole-3-carbonitrile (CID 84652992) is 2-(3-fluorobutyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 2-(3-fluorobutyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 2-(3-fluorobutyl)-1,2,4-triazole-3-carbonitrile is CC(F)CCn1ncnc1C#N.
What is the InChIKey of 2-(3-fluorobutyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is VDLYNGSGXJWBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN4/c1-6(8)2-3-12-7(4-9)10-5-11-12/h5-6H,2-3H2,1H3.
What are the key properties of 2-(3-fluorobutyl)-1,2,4-triazole-3-carbonitrile?
2-(3-fluorobutyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 168.17 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorobutyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 84652992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).