4-methyl-2-(2-pyrazol-1-ylethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one

C9H10F3N5O — CID 126953822

IUPAC4-methyl-2-(2-pyrazol-1-ylethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(CCn2cccn2)c1=O
InChIInChI=1S/C9H10F3N5O/c1-15-7(9(10,11)12)14-17(8(15)18)6-5-16-4-2-3-13-16/h2-4H,5-6H2,1H3
InChIKeyRPCKBHLYLCJBKH-UHFFFAOYSA-N
MW261.21 g/mol
LogP0.50
Rot. Bonds3

About 4-methyl-2-(2-pyrazol-1-ylethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one

4-methyl-2-(2-pyrazol-1-ylethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 126953822) has the molecular formula C9H10F3N5O and a molecular weight of 261.21 g/mol. Its IUPAC name is 4-methyl-2-(2-pyrazol-1-ylethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-(2-pyrazol-1-ylethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID126953822
Molecular FormulaC9H10F3N5O
Molecular Weight261.21 g/mol
Exact Mass261.08
IUPAC Name4-methyl-2-(2-pyrazol-1-ylethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(CCn2cccn2)c1=O
InChIInChI=1S/C9H10F3N5O/c1-15-7(9(10,11)12)14-17(8(15)18)6-5-16-4-2-3-13-16/h2-4H,5-6H2,1H3
InChIKeyRPCKBHLYLCJBKH-UHFFFAOYSA-N
XLogP0.50
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-pyrazol-1-ylethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-(2-pyrazol-1-ylethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 126953822) is 4-methyl-2-(2-pyrazol-1-ylethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-(2-pyrazol-1-ylethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-(2-pyrazol-1-ylethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(CCn2cccn2)c1=O.
What is the InChIKey of 4-methyl-2-(2-pyrazol-1-ylethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is RPCKBHLYLCJBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5O/c1-15-7(9(10,11)12)14-17(8(15)18)6-5-16-4-2-3-13-16/h2-4H,5-6H2,1H3.
What are the key properties of 4-methyl-2-(2-pyrazol-1-ylethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-methyl-2-(2-pyrazol-1-ylethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 261.21 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-pyrazol-1-ylethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 126953822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).