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

C12H14F3N5 — CID 87604592

IUPAC2-[4,4,4-trifluoro-1-(3-propan-2-yl-1,2,4-triazol-1-yl)butan-2-yl]propanedinitrile
SMILESCC(C)c1ncn(CC(CC(F)(F)F)C(C#N)C#N)n1
InChIInChI=1S/C12H14F3N5/c1-8(2)11-18-7-20(19-11)6-9(3-12(13,14)15)10(4-16)5-17/h7-10H,3,6H2,1-2H3
InChIKeyGDYKFPNARDPMDW-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.63
Rot. Bonds5

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

2-[4,4,4-trifluoro-1-(3-propan-2-yl-1,2,4-triazol-1-yl)butan-2-yl]propanedinitrile (PubChem CID 87604592) has the molecular formula C12H14F3N5 and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-[4,4,4-trifluoro-1-(3-propan-2-yl-1,2,4-triazol-1-yl)butan-2-yl]propanedinitrile.

Molecular Properties

Compound Name2-[4,4,4-trifluoro-1-(3-propan-2-yl-1,2,4-triazol-1-yl)butan-2-yl]propanedinitrile
PubChem CID87604592
Molecular FormulaC12H14F3N5
Molecular Weight285.27 g/mol
Exact Mass285.12
IUPAC Name2-[4,4,4-trifluoro-1-(3-propan-2-yl-1,2,4-triazol-1-yl)butan-2-yl]propanedinitrile
SMILESCC(C)c1ncn(CC(CC(F)(F)F)C(C#N)C#N)n1
InChIInChI=1S/C12H14F3N5/c1-8(2)11-18-7-20(19-11)6-9(3-12(13,14)15)10(4-16)5-17/h7-10H,3,6H2,1-2H3
InChIKeyGDYKFPNARDPMDW-UHFFFAOYSA-N
XLogP2.63
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.63
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-propan-2-yl-1,2,4-triazol-1-yl)butan-2-yl]propanedinitrile?
The IUPAC name of 2-[4,4,4-trifluoro-1-(3-propan-2-yl-1,2,4-triazol-1-yl)butan-2-yl]propanedinitrile (CID 87604592) is 2-[4,4,4-trifluoro-1-(3-propan-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-propan-2-yl-1,2,4-triazol-1-yl)butan-2-yl]propanedinitrile?
The canonical SMILES for 2-[4,4,4-trifluoro-1-(3-propan-2-yl-1,2,4-triazol-1-yl)butan-2-yl]propanedinitrile is CC(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-propan-2-yl-1,2,4-triazol-1-yl)butan-2-yl]propanedinitrile?
The InChIKey is GDYKFPNARDPMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5/c1-8(2)11-18-7-20(19-11)6-9(3-12(13,14)15)10(4-16)5-17/h7-10H,3,6H2,1-2H3.
What are the key properties of 2-[4,4,4-trifluoro-1-(3-propan-2-yl-1,2,4-triazol-1-yl)butan-2-yl]propanedinitrile?
2-[4,4,4-trifluoro-1-(3-propan-2-yl-1,2,4-triazol-1-yl)butan-2-yl]propanedinitrile has a molecular weight of 285.27 g/mol, XLogP of 2.63, 5 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-propan-2-yl-1,2,4-triazol-1-yl)butan-2-yl]propanedinitrile is sourced from PubChem (CID 87604592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).