4-methyl-2-(3,5,6-trichloro-2-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one

C9H4Cl3F3N4O — CID 134120034

IUPAC4-methyl-2-(3,5,6-trichloro-2-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(-c2nc(Cl)c(Cl)cc2Cl)c1=O
InChIInChI=1S/C9H4Cl3F3N4O/c1-18-7(9(13,14)15)17-19(8(18)20)6-4(11)2-3(10)5(12)16-6/h2H,1H3
InChIKeyYNBWSFPQSRACCN-UHFFFAOYSA-N
MW347.51 g/mol
LogP2.94
Rot. Bonds1

About 4-methyl-2-(3,5,6-trichloro-2-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one

4-methyl-2-(3,5,6-trichloro-2-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 134120034) has the molecular formula C9H4Cl3F3N4O and a molecular weight of 347.51 g/mol. Its IUPAC name is 4-methyl-2-(3,5,6-trichloro-2-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-(3,5,6-trichloro-2-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID134120034
Molecular FormulaC9H4Cl3F3N4O
Molecular Weight347.51 g/mol
Exact Mass345.94
IUPAC Name4-methyl-2-(3,5,6-trichloro-2-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(-c2nc(Cl)c(Cl)cc2Cl)c1=O
InChIInChI=1S/C9H4Cl3F3N4O/c1-18-7(9(13,14)15)17-19(8(18)20)6-4(11)2-3(10)5(12)16-6/h2H,1H3
InChIKeyYNBWSFPQSRACCN-UHFFFAOYSA-N
XLogP2.94
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-2,5-dimethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3386297
5-Tert-butyl-3-(3,5-dichloro-6-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-one
CID 12460543
2-(5-Chloro-3,6-dimethyl-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 18717261
5-Butyl-3-(3,5-dichloro-6-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-one
CID 138634033
2-(5-chloro-3,6-difluoro-2-pyridinyl)-5-methyl-4H-1,2,4-triazol-3-one
CID 138634039
2-(5-Chloro-3,6-difluoropyridin-2-yl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 138634043
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,5-dimethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56689246
2-{3,5-dichloro-6-[(difluoromethyl)sulfanyl]-2-pyridinyl}-4-(difluoromethyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56693293
3,5,6-trichloro-N-methyl-N-(2,2,2-trifluoroethyl)pyridin-2-amine
CID 102750453
3,5,6-trichloro-N-ethyl-N-(2,2,2-trifluoroethyl)pyridin-2-amine
CID 102750808
3,5,6-trichloro-N-methyl-N-(3,3,3-trifluoropropyl)pyridin-2-amine
CID 102751324
3,5,6-trichloro-N-(2,2-difluoroethyl)-N-methylpyridin-2-amine
CID 102751970

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3,5,6-trichloro-2-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-(3,5,6-trichloro-2-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 134120034) is 4-methyl-2-(3,5,6-trichloro-2-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-(3,5,6-trichloro-2-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-(3,5,6-trichloro-2-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(-c2nc(Cl)c(Cl)cc2Cl)c1=O.
What is the InChIKey of 4-methyl-2-(3,5,6-trichloro-2-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is YNBWSFPQSRACCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl3F3N4O/c1-18-7(9(13,14)15)17-19(8(18)20)6-4(11)2-3(10)5(12)16-6/h2H,1H3.
What are the key properties of 4-methyl-2-(3,5,6-trichloro-2-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-methyl-2-(3,5,6-trichloro-2-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 347.51 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3,5,6-trichloro-2-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 134120034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).