2-(5-chloro-3,6-difluoro-2-pyridinyl)-5-methyl-4H-1,2,4-triazol-3-one

C8H5ClF2N4O — CID 138634039

IUPAC2-(5-chloro-3,6-difluoro-2-pyridinyl)-5-methyl-4H-1,2,4-triazol-3-one
SMILESCc1nn(-c2nc(F)c(Cl)cc2F)c(=O)[nH]1
InChIInChI=1S/C8H5ClF2N4O/c1-3-12-8(16)15(14-3)7-5(10)2-4(9)6(11)13-7/h2H,1H3,(H,12,14,16)
InChIKeyDXNUDTWUAOOMAY-UHFFFAOYSA-N
MW246.60 g/mol
LogP1.20
Rot. Bonds1

About 2-(5-chloro-3,6-difluoro-2-pyridinyl)-5-methyl-4H-1,2,4-triazol-3-one

2-(5-chloro-3,6-difluoro-2-pyridinyl)-5-methyl-4H-1,2,4-triazol-3-one (PubChem CID 138634039) has the molecular formula C8H5ClF2N4O and a molecular weight of 246.60 g/mol. Its IUPAC name is 2-(5-chloro-3,6-difluoro-2-pyridinyl)-5-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(5-chloro-3,6-difluoro-2-pyridinyl)-5-methyl-4H-1,2,4-triazol-3-one
PubChem CID138634039
Molecular FormulaC8H5ClF2N4O
Molecular Weight246.60 g/mol
Exact Mass246.01
IUPAC Name2-(5-chloro-3,6-difluoro-2-pyridinyl)-5-methyl-4H-1,2,4-triazol-3-one
SMILESCc1nn(-c2nc(F)c(Cl)cc2F)c(=O)[nH]1
InChIInChI=1S/C8H5ClF2N4O/c1-3-12-8(16)15(14-3)7-5(10)2-4(9)6(11)13-7/h2H,1H3,(H,12,14,16)
InChIKeyDXNUDTWUAOOMAY-UHFFFAOYSA-N
XLogP1.20
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.60
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-Tert-butyl-3-(3,5-dichloro-6-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-one
CID 12460543
5-Butyl-3-(3,5-dichloro-6-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-one
CID 138634033
2-(5-Chloro-3,6-difluoropyridin-2-yl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 138634043
N-(5,6-dichloro-3-fluoro-2-pyridinyl)acetamide
CID 170778488
N-{3,5-dichloro-6-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-2-pyridinyl}methanesulfonamide
CID 134087872
2-[3,5-dichloro-6-(dimethylamino)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 134093210
5-(Difluoromethyl)-4-methyl-2-(3,5,6-trichloro-2-pyridinyl)-1,2,4-triazol-3-one
CID 134100066
N-[3,5-dichloro-6-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-pyridinyl]methanesulfonamide
CID 134100068
5-Methyl-2-(3,5,6-trichloro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
CID 134104714
2-(6-Chloro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 134111185
4-Methyl-2-(3,5,6-trichloro-2-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 134120034
2-[3,6-Dichloro-5-(trifluoromethyl)-2-pyridinyl]-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one
CID 134121411

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3,6-difluoro-2-pyridinyl)-5-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(5-chloro-3,6-difluoro-2-pyridinyl)-5-methyl-4H-1,2,4-triazol-3-one (CID 138634039) is 2-(5-chloro-3,6-difluoro-2-pyridinyl)-5-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(5-chloro-3,6-difluoro-2-pyridinyl)-5-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(5-chloro-3,6-difluoro-2-pyridinyl)-5-methyl-4H-1,2,4-triazol-3-one is Cc1nn(-c2nc(F)c(Cl)cc2F)c(=O)[nH]1.
What is the InChIKey of 2-(5-chloro-3,6-difluoro-2-pyridinyl)-5-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is DXNUDTWUAOOMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2N4O/c1-3-12-8(16)15(14-3)7-5(10)2-4(9)6(11)13-7/h2H,1H3,(H,12,14,16).
What are the key properties of 2-(5-chloro-3,6-difluoro-2-pyridinyl)-5-methyl-4H-1,2,4-triazol-3-one?
2-(5-chloro-3,6-difluoro-2-pyridinyl)-5-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 246.60 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3,6-difluoro-2-pyridinyl)-5-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 138634039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).