2-(2-fluoro-2-methylpropyl)-1,2,4-triazole-3-carbonitrile

C7H9FN4 — CID 84652990

IUPAC2-(2-fluoro-2-methylpropyl)-1,2,4-triazole-3-carbonitrile
SMILESCC(C)(F)Cn1ncnc1C#N
InChIInChI=1S/C7H9FN4/c1-7(2,8)4-12-6(3-9)10-5-11-12/h5H,4H2,1-2H3
InChIKeyYXJVQTBVBCPXLP-UHFFFAOYSA-N
MW168.17 g/mol
LogP0.90
Rot. Bonds2

About 2-(2-fluoro-2-methylpropyl)-1,2,4-triazole-3-carbonitrile

2-(2-fluoro-2-methylpropyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 84652990) has the molecular formula C7H9FN4 and a molecular weight of 168.17 g/mol. Its IUPAC name is 2-(2-fluoro-2-methylpropyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name2-(2-fluoro-2-methylpropyl)-1,2,4-triazole-3-carbonitrile
PubChem CID84652990
Molecular FormulaC7H9FN4
Molecular Weight168.17 g/mol
Exact Mass168.08
IUPAC Name2-(2-fluoro-2-methylpropyl)-1,2,4-triazole-3-carbonitrile
SMILESCC(C)(F)Cn1ncnc1C#N
InChIInChI=1S/C7H9FN4/c1-7(2,8)4-12-6(3-9)10-5-11-12/h5H,4H2,1-2H3
InChIKeyYXJVQTBVBCPXLP-UHFFFAOYSA-N
XLogP0.90
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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-(2-fluoro-2-methylpropyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 2-(2-fluoro-2-methylpropyl)-1,2,4-triazole-3-carbonitrile (CID 84652990) is 2-(2-fluoro-2-methylpropyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 2-(2-fluoro-2-methylpropyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 2-(2-fluoro-2-methylpropyl)-1,2,4-triazole-3-carbonitrile is CC(C)(F)Cn1ncnc1C#N.
What is the InChIKey of 2-(2-fluoro-2-methylpropyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is YXJVQTBVBCPXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN4/c1-7(2,8)4-12-6(3-9)10-5-11-12/h5H,4H2,1-2H3.
What are the key properties of 2-(2-fluoro-2-methylpropyl)-1,2,4-triazole-3-carbonitrile?
2-(2-fluoro-2-methylpropyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 168.17 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-2-methylpropyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 84652990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).