2-[1-(3-tert-butyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile

C13H16F3N5 — CID 87604596

IUPAC2-[1-(3-tert-butyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile
SMILESCC(C)(C)c1ncn(CC(CC(F)(F)F)C(C#N)C#N)n1
InChIInChI=1S/C13H16F3N5/c1-12(2,3)11-19-8-21(20-11)7-9(4-13(14,15)16)10(5-17)6-18/h8-10H,4,7H2,1-3H3
InChIKeyGOBNSVNRCGKEJK-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.81
Rot. Bonds4

About 2-[1-(3-tert-butyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile

2-[1-(3-tert-butyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile (PubChem CID 87604596) has the molecular formula C13H16F3N5 and a molecular weight of 299.30 g/mol. Its IUPAC name is 2-[1-(3-tert-butyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile.

Molecular Properties

Compound Name2-[1-(3-tert-butyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile
PubChem CID87604596
Molecular FormulaC13H16F3N5
Molecular Weight299.30 g/mol
Exact Mass299.14
IUPAC Name2-[1-(3-tert-butyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile
SMILESCC(C)(C)c1ncn(CC(CC(F)(F)F)C(C#N)C#N)n1
InChIInChI=1S/C13H16F3N5/c1-12(2,3)11-19-8-21(20-11)7-9(4-13(14,15)16)10(5-17)6-18/h8-10H,4,7H2,1-3H3
InChIKeyGOBNSVNRCGKEJK-UHFFFAOYSA-N
XLogP2.81
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-tert-butyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile?
The IUPAC name of 2-[1-(3-tert-butyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile (CID 87604596) is 2-[1-(3-tert-butyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile.
What is the SMILES notation for 2-[1-(3-tert-butyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile?
The canonical SMILES for 2-[1-(3-tert-butyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile is CC(C)(C)c1ncn(CC(CC(F)(F)F)C(C#N)C#N)n1.
What is the InChIKey of 2-[1-(3-tert-butyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile?
The InChIKey is GOBNSVNRCGKEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5/c1-12(2,3)11-19-8-21(20-11)7-9(4-13(14,15)16)10(5-17)6-18/h8-10H,4,7H2,1-3H3.
What are the key properties of 2-[1-(3-tert-butyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile?
2-[1-(3-tert-butyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile has a molecular weight of 299.30 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-tert-butyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile is sourced from PubChem (CID 87604596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).