6-[chloro(difluoro)methyl]-2H-1,2,4-triazine-3,5-dione

C4H2ClF2N3O2 — CID 150629411

IUPAC6-[chloro(difluoro)methyl]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(C(F)(F)Cl)c(=O)[nH]1
InChIInChI=1S/C4H2ClF2N3O2/c5-4(6,7)1-2(11)8-3(12)10-9-1/h(H2,8,10,11,12)
InChIKeyIXOIMVPZTFHDKJ-UHFFFAOYSA-N
MW197.53 g/mol
LogP-0.25
Rot. Bonds1

About 6-[chloro(difluoro)methyl]-2H-1,2,4-triazine-3,5-dione

6-[chloro(difluoro)methyl]-2H-1,2,4-triazine-3,5-dione (PubChem CID 150629411) has the molecular formula C4H2ClF2N3O2 and a molecular weight of 197.53 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[chloro(difluoro)methyl]-2H-1,2,4-triazine-3,5-dione
PubChem CID150629411
Molecular FormulaC4H2ClF2N3O2
Molecular Weight197.53 g/mol
Exact Mass196.98
IUPAC Name6-[chloro(difluoro)methyl]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(C(F)(F)Cl)c(=O)[nH]1
InChIInChI=1S/C4H2ClF2N3O2/c5-4(6,7)1-2(11)8-3(12)10-9-1/h(H2,8,10,11,12)
InChIKeyIXOIMVPZTFHDKJ-UHFFFAOYSA-N
XLogP-0.25
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.53
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ST039299
CID 602290
6-(difluoromethyl)-1,2,4-triazine-3,5(2H,4H)-dione
CID 157490353
6-(2-chloro-1,1,2,2-tetrafluoroethyl)-2H-1,2,4-triazine-3,5-dione
CID 151000495
6-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2H-1,2,4-triazine-3,5-dione
CID 151601436

Frequently Asked Questions

What is the IUPAC name of 6-[chloro(difluoro)methyl]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[chloro(difluoro)methyl]-2H-1,2,4-triazine-3,5-dione (CID 150629411) is 6-[chloro(difluoro)methyl]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[chloro(difluoro)methyl]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[chloro(difluoro)methyl]-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(C(F)(F)Cl)c(=O)[nH]1.
What is the InChIKey of 6-[chloro(difluoro)methyl]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is IXOIMVPZTFHDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClF2N3O2/c5-4(6,7)1-2(11)8-3(12)10-9-1/h(H2,8,10,11,12).
What are the key properties of 6-[chloro(difluoro)methyl]-2H-1,2,4-triazine-3,5-dione?
6-[chloro(difluoro)methyl]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 197.53 g/mol, XLogP of -0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(difluoro)methyl]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 150629411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).