N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C10H12F3N5O2 — CID 78928326

IUPACN-(5-methyl-1H-1,2,4-triazol-3-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCc1nc(NC(=O)C2CC(=O)N(CC(F)(F)F)C2)n[nH]1
InChIInChI=1S/C10H12F3N5O2/c1-5-14-9(17-16-5)15-8(20)6-2-7(19)18(3-6)4-10(11,12)13/h6H,2-4H2,1H3,(H2,14,15,16,17,20)
InChIKeyYAKCSQXXIFWYIU-UHFFFAOYSA-N
MW291.23 g/mol
LogP0.46
Rot. Bonds3

About N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 78928326) has the molecular formula C10H12F3N5O2 and a molecular weight of 291.23 g/mol. Its IUPAC name is N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-methyl-1H-1,2,4-triazol-3-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID78928326
Molecular FormulaC10H12F3N5O2
Molecular Weight291.23 g/mol
Exact Mass291.09
IUPAC NameN-(5-methyl-1H-1,2,4-triazol-3-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCc1nc(NC(=O)C2CC(=O)N(CC(F)(F)F)C2)n[nH]1
InChIInChI=1S/C10H12F3N5O2/c1-5-14-9(17-16-5)15-8(20)6-2-7(19)18(3-6)4-10(11,12)13/h6H,2-4H2,1H3,(H2,14,15,16,17,20)
InChIKeyYAKCSQXXIFWYIU-UHFFFAOYSA-N
XLogP0.46
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 78928326) is N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is Cc1nc(NC(=O)C2CC(=O)N(CC(F)(F)F)C2)n[nH]1.
What is the InChIKey of N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is YAKCSQXXIFWYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5O2/c1-5-14-9(17-16-5)15-8(20)6-2-7(19)18(3-6)4-10(11,12)13/h6H,2-4H2,1H3,(H2,14,15,16,17,20).
What are the key properties of N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 291.23 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 78928326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).