N-(2-benzyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,2,2-trifluoroacetamide

C14H15F3N4O — CID 156612587

IUPACN-(2-benzyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,2,2-trifluoroacetamide
SMILESCC(C)c1nc(NC(=O)C(F)(F)F)n(Cc2ccccc2)n1
InChIInChI=1S/C14H15F3N4O/c1-9(2)11-18-13(19-12(22)14(15,16)17)21(20-11)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,18,19,20,22)
InChIKeyQIHOJKJBKNWATK-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.95
Rot. Bonds4

About N-(2-benzyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,2,2-trifluoroacetamide

N-(2-benzyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,2,2-trifluoroacetamide (PubChem CID 156612587) has the molecular formula C14H15F3N4O and a molecular weight of 312.30 g/mol. Its IUPAC name is N-(2-benzyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(2-benzyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,2,2-trifluoroacetamide
PubChem CID156612587
Molecular FormulaC14H15F3N4O
Molecular Weight312.30 g/mol
Exact Mass312.12
IUPAC NameN-(2-benzyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,2,2-trifluoroacetamide
SMILESCC(C)c1nc(NC(=O)C(F)(F)F)n(Cc2ccccc2)n1
InChIInChI=1S/C14H15F3N4O/c1-9(2)11-18-13(19-12(22)14(15,16)17)21(20-11)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,18,19,20,22)
InChIKeyQIHOJKJBKNWATK-UHFFFAOYSA-N
XLogP2.95
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(2-benzyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,2,2-trifluoroacetamide (CID 156612587) is N-(2-benzyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(2-benzyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(2-benzyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,2,2-trifluoroacetamide is CC(C)c1nc(NC(=O)C(F)(F)F)n(Cc2ccccc2)n1.
What is the InChIKey of N-(2-benzyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,2,2-trifluoroacetamide?
The InChIKey is QIHOJKJBKNWATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O/c1-9(2)11-18-13(19-12(22)14(15,16)17)21(20-11)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,18,19,20,22).
What are the key properties of N-(2-benzyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,2,2-trifluoroacetamide?
N-(2-benzyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,2,2-trifluoroacetamide has a molecular weight of 312.30 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 156612587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).