2-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile

C14H10F3N5O — CID 160978413

IUPAC2-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESCn1nc2n(c1=O)CC(C#N)=CN2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H10F3N5O/c1-20-13(23)22-8-9(6-18)7-21(12(22)19-20)11-4-2-3-10(5-11)14(15,16)17/h2-5,7H,8H2,1H3
InChIKeySZEMEXXPYDCERD-UHFFFAOYSA-N
MW321.26 g/mol
LogP2.16
Rot. Bonds1

About 2-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile

2-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (PubChem CID 160978413) has the molecular formula C14H10F3N5O and a molecular weight of 321.26 g/mol. Its IUPAC name is 2-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name2-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
PubChem CID160978413
Molecular FormulaC14H10F3N5O
Molecular Weight321.26 g/mol
Exact Mass321.08
IUPAC Name2-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESCn1nc2n(c1=O)CC(C#N)=CN2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H10F3N5O/c1-20-13(23)22-8-9(6-18)7-21(12(22)19-20)11-4-2-3-10(5-11)14(15,16)17/h2-5,7H,8H2,1H3
InChIKeySZEMEXXPYDCERD-UHFFFAOYSA-N
XLogP2.16
TPSA66.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

argon;3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
CID 161368992
1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazole-4-carbonitrile
CID 3706236
5-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
CID 1492957
2,4-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione
CID 58269761
5-cyano-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-olate
CID 51372824
1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-3-methylpyrazole-4-carboxylic acid
CID 90197097
4-methyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione
CID 134116227
3-[(4-chlorophenyl)methyl]-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 2821961
5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 43084361
3-ethynyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 58072339
carbon dioxide;5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 158507762
4-[3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]benzonitrile
CID 127048030

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The IUPAC name of 2-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (CID 160978413) is 2-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 2-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 2-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is Cn1nc2n(c1=O)CC(C#N)=CN2c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The InChIKey is SZEMEXXPYDCERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N5O/c1-20-13(23)22-8-9(6-18)7-21(12(22)19-20)11-4-2-3-10(5-11)14(15,16)17/h2-5,7H,8H2,1H3.
What are the key properties of 2-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
2-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile has a molecular weight of 321.26 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 160978413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).