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

C14H18F3N5 — CID 86612661

IUPAC2-[[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCCC(C)(C)c1ncn(CC(C#N)(C#N)CCC(F)(F)F)n1
InChIInChI=1S/C14H18F3N5/c1-4-12(2,3)11-20-10-22(21-11)9-13(7-18,8-19)5-6-14(15,16)17/h10H,4-6,9H2,1-3H3
InChIKeyPRXXWGOTJFCWAB-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.34
Rot. Bonds6

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

2-[[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 86612661) has the molecular formula C14H18F3N5 and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-[[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID86612661
Molecular FormulaC14H18F3N5
Molecular Weight313.33 g/mol
Exact Mass313.15
IUPAC Name2-[[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCCC(C)(C)c1ncn(CC(C#N)(C#N)CCC(F)(F)F)n1
InChIInChI=1S/C14H18F3N5/c1-4-12(2,3)11-20-10-22(21-11)9-13(7-18,8-19)5-6-14(15,16)17/h10H,4-6,9H2,1-3H3
InChIKeyPRXXWGOTJFCWAB-UHFFFAOYSA-N
XLogP3.34
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 86612661) is 2-[[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is CCC(C)(C)c1ncn(CC(C#N)(C#N)CCC(F)(F)F)n1.
What is the InChIKey of 2-[[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is PRXXWGOTJFCWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5/c1-4-12(2,3)11-20-10-22(21-11)9-13(7-18,8-19)5-6-14(15,16)17/h10H,4-6,9H2,1-3H3.
What are the key properties of 2-[[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 313.33 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 86612661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).