2-[(3-tert-butyl-5-methyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C14H18F3N5 — CID 88926810

IUPAC2-[(3-tert-butyl-5-methyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCc1nc(C(C)(C)C)nn1CC(C#N)(C#N)CCC(F)(F)F
InChIInChI=1S/C14H18F3N5/c1-10-20-11(12(2,3)4)21-22(10)9-13(7-18,8-19)5-6-14(15,16)17/h5-6,9H2,1-4H3
InChIKeyQFMSKGBDHAVTJA-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.26
Rot. Bonds4

About 2-[(3-tert-butyl-5-methyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[(3-tert-butyl-5-methyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 88926810) has the molecular formula C14H18F3N5 and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-[(3-tert-butyl-5-methyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(3-tert-butyl-5-methyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID88926810
Molecular FormulaC14H18F3N5
Molecular Weight313.33 g/mol
Exact Mass313.15
IUPAC Name2-[(3-tert-butyl-5-methyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCc1nc(C(C)(C)C)nn1CC(C#N)(C#N)CCC(F)(F)F
InChIInChI=1S/C14H18F3N5/c1-10-20-11(12(2,3)4)21-22(10)9-13(7-18,8-19)5-6-14(15,16)17/h5-6,9H2,1-4H3
InChIKeyQFMSKGBDHAVTJA-UHFFFAOYSA-N
XLogP3.26
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.26
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-5-methyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(3-tert-butyl-5-methyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 88926810) is 2-[(3-tert-butyl-5-methyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(3-tert-butyl-5-methyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(3-tert-butyl-5-methyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is Cc1nc(C(C)(C)C)nn1CC(C#N)(C#N)CCC(F)(F)F.
What is the InChIKey of 2-[(3-tert-butyl-5-methyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is QFMSKGBDHAVTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5/c1-10-20-11(12(2,3)4)21-22(10)9-13(7-18,8-19)5-6-14(15,16)17/h5-6,9H2,1-4H3.
What are the key properties of 2-[(3-tert-butyl-5-methyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(3-tert-butyl-5-methyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 313.33 g/mol, XLogP of 3.26, 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-5-methyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 88926810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).