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

C10H7F6N5 — CID 86612664

IUPAC2-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cn1cnc(C(F)(F)F)n1
InChIInChI=1S/C10H7F6N5/c11-9(12,13)2-1-8(3-17,4-18)5-21-6-19-7(20-21)10(14,15)16/h6H,1-2,5H2
InChIKeyHMZOQFXOEAPBBW-UHFFFAOYSA-N
MW311.19 g/mol
LogP2.67
Rot. Bonds4

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

2-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 86612664) has the molecular formula C10H7F6N5 and a molecular weight of 311.19 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID86612664
Molecular FormulaC10H7F6N5
Molecular Weight311.19 g/mol
Exact Mass311.06
IUPAC Name2-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cn1cnc(C(F)(F)F)n1
InChIInChI=1S/C10H7F6N5/c11-9(12,13)2-1-8(3-17,4-18)5-21-6-19-7(20-21)10(14,15)16/h6H,1-2,5H2
InChIKeyHMZOQFXOEAPBBW-UHFFFAOYSA-N
XLogP2.67
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 86612664) is 2-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is N#CC(C#N)(CCC(F)(F)F)Cn1cnc(C(F)(F)F)n1.
What is the InChIKey of 2-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is HMZOQFXOEAPBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F6N5/c11-9(12,13)2-1-8(3-17,4-18)5-21-6-19-7(20-21)10(14,15)16/h6H,1-2,5H2.
What are the key properties of 2-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 311.19 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 86612664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).