2-[4,4,4-trifluoro-1-[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]butan-2-yl]propanedinitrile

C14H18F3N5 — CID 87605443

IUPAC2-[4,4,4-trifluoro-1-[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]butan-2-yl]propanedinitrile
SMILESCCC(C)(C)c1ncn(CC(CC(F)(F)F)C(C#N)C#N)n1
InChIInChI=1S/C14H18F3N5/c1-4-13(2,3)12-20-9-22(21-12)8-10(5-14(15,16)17)11(6-18)7-19/h9-11H,4-5,8H2,1-3H3
InChIKeyVFOLZQDKJARXGY-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.20
Rot. Bonds6

About 2-[4,4,4-trifluoro-1-[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]butan-2-yl]propanedinitrile

2-[4,4,4-trifluoro-1-[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]butan-2-yl]propanedinitrile (PubChem CID 87605443) has the molecular formula C14H18F3N5 and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-[4,4,4-trifluoro-1-[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]butan-2-yl]propanedinitrile.

Molecular Properties

Compound Name2-[4,4,4-trifluoro-1-[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]butan-2-yl]propanedinitrile
PubChem CID87605443
Molecular FormulaC14H18F3N5
Molecular Weight313.33 g/mol
Exact Mass313.15
IUPAC Name2-[4,4,4-trifluoro-1-[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]butan-2-yl]propanedinitrile
SMILESCCC(C)(C)c1ncn(CC(CC(F)(F)F)C(C#N)C#N)n1
InChIInChI=1S/C14H18F3N5/c1-4-13(2,3)12-20-9-22(21-12)8-10(5-14(15,16)17)11(6-18)7-19/h9-11H,4-5,8H2,1-3H3
InChIKeyVFOLZQDKJARXGY-UHFFFAOYSA-N
XLogP3.20
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4,4,4-trifluoro-1-[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]butan-2-yl]propanedinitrile?
The IUPAC name of 2-[4,4,4-trifluoro-1-[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]butan-2-yl]propanedinitrile (CID 87605443) is 2-[4,4,4-trifluoro-1-[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]butan-2-yl]propanedinitrile.
What is the SMILES notation for 2-[4,4,4-trifluoro-1-[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]butan-2-yl]propanedinitrile?
The canonical SMILES for 2-[4,4,4-trifluoro-1-[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]butan-2-yl]propanedinitrile is CCC(C)(C)c1ncn(CC(CC(F)(F)F)C(C#N)C#N)n1.
What is the InChIKey of 2-[4,4,4-trifluoro-1-[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]butan-2-yl]propanedinitrile?
The InChIKey is VFOLZQDKJARXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5/c1-4-13(2,3)12-20-9-22(21-12)8-10(5-14(15,16)17)11(6-18)7-19/h9-11H,4-5,8H2,1-3H3.
What are the key properties of 2-[4,4,4-trifluoro-1-[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]butan-2-yl]propanedinitrile?
2-[4,4,4-trifluoro-1-[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]butan-2-yl]propanedinitrile has a molecular weight of 313.33 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4,4-trifluoro-1-[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]butan-2-yl]propanedinitrile is sourced from PubChem (CID 87605443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).