3-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-(2-oxopyrrolidin-1-yl)butanamide

C13H18F3N5O2 — CID 86796515

IUPAC3-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-(2-oxopyrrolidin-1-yl)butanamide
SMILESCC(C)C(C(=O)Nc1nc(C(F)(F)F)nn1C)N1CCCC1=O
InChIInChI=1S/C13H18F3N5O2/c1-7(2)9(21-6-4-5-8(21)22)10(23)17-12-18-11(13(14,15)16)19-20(12)3/h7,9H,4-6H2,1-3H3,(H,17,18,19,23)
InChIKeyIIEXPABIVLBVLX-UHFFFAOYSA-N
MW333.31 g/mol
LogP1.42
Rot. Bonds4

About 3-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-(2-oxopyrrolidin-1-yl)butanamide

3-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-(2-oxopyrrolidin-1-yl)butanamide (PubChem CID 86796515) has the molecular formula C13H18F3N5O2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 3-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-(2-oxopyrrolidin-1-yl)butanamide.

Molecular Properties

Compound Name3-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-(2-oxopyrrolidin-1-yl)butanamide
PubChem CID86796515
Molecular FormulaC13H18F3N5O2
Molecular Weight333.31 g/mol
Exact Mass333.14
IUPAC Name3-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-(2-oxopyrrolidin-1-yl)butanamide
SMILESCC(C)C(C(=O)Nc1nc(C(F)(F)F)nn1C)N1CCCC1=O
InChIInChI=1S/C13H18F3N5O2/c1-7(2)9(21-6-4-5-8(21)22)10(23)17-12-18-11(13(14,15)16)19-20(12)3/h7,9H,4-6H2,1-3H3,(H,17,18,19,23)
InChIKeyIIEXPABIVLBVLX-UHFFFAOYSA-N
XLogP1.42
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-(2-oxopyrrolidin-1-yl)butanamide?
The IUPAC name of 3-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-(2-oxopyrrolidin-1-yl)butanamide (CID 86796515) is 3-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-(2-oxopyrrolidin-1-yl)butanamide.
What is the SMILES notation for 3-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-(2-oxopyrrolidin-1-yl)butanamide?
The canonical SMILES for 3-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-(2-oxopyrrolidin-1-yl)butanamide is CC(C)C(C(=O)Nc1nc(C(F)(F)F)nn1C)N1CCCC1=O.
What is the InChIKey of 3-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-(2-oxopyrrolidin-1-yl)butanamide?
The InChIKey is IIEXPABIVLBVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O2/c1-7(2)9(21-6-4-5-8(21)22)10(23)17-12-18-11(13(14,15)16)19-20(12)3/h7,9H,4-6H2,1-3H3,(H,17,18,19,23).
What are the key properties of 3-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-(2-oxopyrrolidin-1-yl)butanamide?
3-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-(2-oxopyrrolidin-1-yl)butanamide has a molecular weight of 333.31 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-(2-oxopyrrolidin-1-yl)butanamide is sourced from PubChem (CID 86796515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).