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

C12H14F3N5 — CID 86612659

IUPAC2-[(3-propan-2-yl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC(C)c1ncn(CC(C#N)(C#N)CCC(F)(F)F)n1
InChIInChI=1S/C12H14F3N5/c1-9(2)10-18-8-20(19-10)7-11(5-16,6-17)3-4-12(13,14)15/h8-9H,3-4,7H2,1-2H3
InChIKeyFKUNAUOSTQIXNV-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.78
Rot. Bonds5

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

2-[(3-propan-2-yl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 86612659) has the molecular formula C12H14F3N5 and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-[(3-propan-2-yl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(3-propan-2-yl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID86612659
Molecular FormulaC12H14F3N5
Molecular Weight285.27 g/mol
Exact Mass285.12
IUPAC Name2-[(3-propan-2-yl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC(C)c1ncn(CC(C#N)(C#N)CCC(F)(F)F)n1
InChIInChI=1S/C12H14F3N5/c1-9(2)10-18-8-20(19-10)7-11(5-16,6-17)3-4-12(13,14)15/h8-9H,3-4,7H2,1-2H3
InChIKeyFKUNAUOSTQIXNV-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-propan-2-yl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(3-propan-2-yl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 86612659) is 2-[(3-propan-2-yl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(3-propan-2-yl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(3-propan-2-yl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is CC(C)c1ncn(CC(C#N)(C#N)CCC(F)(F)F)n1.
What is the InChIKey of 2-[(3-propan-2-yl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is FKUNAUOSTQIXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5/c1-9(2)10-18-8-20(19-10)7-11(5-16,6-17)3-4-12(13,14)15/h8-9H,3-4,7H2,1-2H3.
What are the key properties of 2-[(3-propan-2-yl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(3-propan-2-yl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 285.27 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-propan-2-yl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 86612659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).