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

C13H16F3N5 — CID 86612660

IUPAC2-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC(C)(C)c1ncn(CC(C#N)(C#N)CCC(F)(F)F)n1
InChIInChI=1S/C13H16F3N5/c1-11(2,3)10-19-9-21(20-10)8-12(6-17,7-18)4-5-13(14,15)16/h9H,4-5,8H2,1-3H3
InChIKeyWUYRDODMKNEHLC-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.95
Rot. Bonds4

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

2-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 86612660) has the molecular formula C13H16F3N5 and a molecular weight of 299.30 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID86612660
Molecular FormulaC13H16F3N5
Molecular Weight299.30 g/mol
Exact Mass299.14
IUPAC Name2-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC(C)(C)c1ncn(CC(C#N)(C#N)CCC(F)(F)F)n1
InChIInChI=1S/C13H16F3N5/c1-11(2,3)10-19-9-21(20-10)8-12(6-17,7-18)4-5-13(14,15)16/h9H,4-5,8H2,1-3H3
InChIKeyWUYRDODMKNEHLC-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 86612660) is 2-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is CC(C)(C)c1ncn(CC(C#N)(C#N)CCC(F)(F)F)n1.
What is the InChIKey of 2-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is WUYRDODMKNEHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5/c1-11(2,3)10-19-9-21(20-10)8-12(6-17,7-18)4-5-13(14,15)16/h9H,4-5,8H2,1-3H3.
What are the key properties of 2-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 299.30 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 86612660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).