1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

C13H12F3N5O — CID 17444880

IUPAC1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1CC(F)(F)F
InChIInChI=1S/C13H12F3N5O/c1-8-3-10(9(2)21(8)6-13(14,15)16)11(22)5-20-7-18-12(4-17)19-20/h3,7H,5-6H2,1-2H3
InChIKeyABGPCAXMEQEDLE-UHFFFAOYSA-N
MW311.27 g/mol
LogP2.01
Rot. Bonds4

About 1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 17444880) has the molecular formula C13H12F3N5O and a molecular weight of 311.27 g/mol. Its IUPAC name is 1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID17444880
Molecular FormulaC13H12F3N5O
Molecular Weight311.27 g/mol
Exact Mass311.10
IUPAC Name1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1CC(F)(F)F
InChIInChI=1S/C13H12F3N5O/c1-8-3-10(9(2)21(8)6-13(14,15)16)11(22)5-20-7-18-12(4-17)19-20/h3,7H,5-6H2,1-2H3
InChIKeyABGPCAXMEQEDLE-UHFFFAOYSA-N
XLogP2.01
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (CID 17444880) is 1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1CC(F)(F)F.
What is the InChIKey of 1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is ABGPCAXMEQEDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O/c1-8-3-10(9(2)21(8)6-13(14,15)16)11(22)5-20-7-18-12(4-17)19-20/h3,7H,5-6H2,1-2H3.
What are the key properties of 1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 311.27 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 17444880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).