4-[(2,2-dichlorocyclopropyl)methyl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

C8H8Cl2F3N3O — CID 20798633

IUPAC4-[(2,2-dichlorocyclopropyl)methyl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1nc(C(F)(F)F)n(CC2CC2(Cl)Cl)c1=O
InChIInChI=1S/C8H8Cl2F3N3O/c1-15-6(17)16(3-4-2-7(4,9)10)5(14-15)8(11,12)13/h4H,2-3H2,1H3
InChIKeyPMYFDCIYYMSXGY-UHFFFAOYSA-N
MW290.07 g/mol
LogP1.79
Rot. Bonds2

About 4-[(2,2-dichlorocyclopropyl)methyl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

4-[(2,2-dichlorocyclopropyl)methyl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 20798633) has the molecular formula C8H8Cl2F3N3O and a molecular weight of 290.07 g/mol. Its IUPAC name is 4-[(2,2-dichlorocyclopropyl)methyl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(2,2-dichlorocyclopropyl)methyl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID20798633
Molecular FormulaC8H8Cl2F3N3O
Molecular Weight290.07 g/mol
Exact Mass289.00
IUPAC Name4-[(2,2-dichlorocyclopropyl)methyl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1nc(C(F)(F)F)n(CC2CC2(Cl)Cl)c1=O
InChIInChI=1S/C8H8Cl2F3N3O/c1-15-6(17)16(3-4-2-7(4,9)10)5(14-15)8(11,12)13/h4H,2-3H2,1H3
InChIKeyPMYFDCIYYMSXGY-UHFFFAOYSA-N
XLogP1.79
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.07
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopropylmethyl)-3-methyl-4-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953692
4-(cyclopropylmethyl)-1-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953820

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dichlorocyclopropyl)methyl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-[(2,2-dichlorocyclopropyl)methyl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 20798633) is 4-[(2,2-dichlorocyclopropyl)methyl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[(2,2-dichlorocyclopropyl)methyl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(2,2-dichlorocyclopropyl)methyl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1nc(C(F)(F)F)n(CC2CC2(Cl)Cl)c1=O.
What is the InChIKey of 4-[(2,2-dichlorocyclopropyl)methyl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is PMYFDCIYYMSXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2F3N3O/c1-15-6(17)16(3-4-2-7(4,9)10)5(14-15)8(11,12)13/h4H,2-3H2,1H3.
What are the key properties of 4-[(2,2-dichlorocyclopropyl)methyl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-[(2,2-dichlorocyclopropyl)methyl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 290.07 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dichlorocyclopropyl)methyl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 20798633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).