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

C9H5ClF4N4O — CID 138634043

IUPAC2-(5-chloro-3,6-difluoro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2nc(F)c(Cl)cc2F)c(=O)n1C(F)F
InChIInChI=1S/C9H5ClF4N4O/c1-3-16-18(9(19)17(3)8(13)14)7-5(11)2-4(10)6(12)15-7/h2,8H,1H3
InChIKeyFDCBOJQKOYQTHG-UHFFFAOYSA-N
MW296.61 g/mol
LogP2.06
Rot. Bonds2

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

2-(5-chloro-3,6-difluoro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 138634043) has the molecular formula C9H5ClF4N4O and a molecular weight of 296.61 g/mol. Its IUPAC name is 2-(5-chloro-3,6-difluoro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(5-chloro-3,6-difluoro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID138634043
Molecular FormulaC9H5ClF4N4O
Molecular Weight296.61 g/mol
Exact Mass296.01
IUPAC Name2-(5-chloro-3,6-difluoro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2nc(F)c(Cl)cc2F)c(=O)n1C(F)F
InChIInChI=1S/C9H5ClF4N4O/c1-3-16-18(9(19)17(3)8(13)14)7-5(11)2-4(10)6(12)15-7/h2,8H,1H3
InChIKeyFDCBOJQKOYQTHG-UHFFFAOYSA-N
XLogP2.06
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.61
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(5-chloro-3,6-difluoro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-[3,5-dichloro-6-(dimethylamino)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 134093210
methyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate
CID 139918085
2-(2-chlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 19371922
1-chloro-N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide
CID 70282930
2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluoro-N-methoxysulfinylbenzamide
CID 59887674
2-[4-chloro-2-fluoro-5-(4-hydroxyphenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 19912225
2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzenesulfonyl chloride
CID 19912199
4-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenoxy]benzoic acid
CID 19912213
2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 139927496
2-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 19912214
N-[4-chloro-3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
CID 141235985
2-(3,4-dichloro-2-ethylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 91801920

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3,6-difluoro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(5-chloro-3,6-difluoro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (CID 138634043) is 2-(5-chloro-3,6-difluoro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(5-chloro-3,6-difluoro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(5-chloro-3,6-difluoro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2nc(F)c(Cl)cc2F)c(=O)n1C(F)F.
What is the InChIKey of 2-(5-chloro-3,6-difluoro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is FDCBOJQKOYQTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF4N4O/c1-3-16-18(9(19)17(3)8(13)14)7-5(11)2-4(10)6(12)15-7/h2,8H,1H3.
What are the key properties of 2-(5-chloro-3,6-difluoro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
2-(5-chloro-3,6-difluoro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 296.61 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3,6-difluoro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 138634043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).