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

C10H6Cl3F3N4O — CID 134104714

IUPAC5-methyl-2-(3,5,6-trichloro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
SMILESCc1nn(-c2nc(Cl)c(Cl)cc2Cl)c(=O)n1CC(F)(F)F
InChIInChI=1S/C10H6Cl3F3N4O/c1-4-18-20(9(21)19(4)3-10(14,15)16)8-6(12)2-5(11)7(13)17-8/h2H,3H2,1H3
InChIKeyXNBVVGXGGZHIIT-UHFFFAOYSA-N
MW361.54 g/mol
LogP3.26
Rot. Bonds2

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

5-methyl-2-(3,5,6-trichloro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one (PubChem CID 134104714) has the molecular formula C10H6Cl3F3N4O and a molecular weight of 361.54 g/mol. Its IUPAC name is 5-methyl-2-(3,5,6-trichloro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(3,5,6-trichloro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
PubChem CID134104714
Molecular FormulaC10H6Cl3F3N4O
Molecular Weight361.54 g/mol
Exact Mass359.96
IUPAC Name5-methyl-2-(3,5,6-trichloro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
SMILESCc1nn(-c2nc(Cl)c(Cl)cc2Cl)c(=O)n1CC(F)(F)F
InChIInChI=1S/C10H6Cl3F3N4O/c1-4-18-20(9(21)19(4)3-10(14,15)16)8-6(12)2-5(11)7(13)17-8/h2H,3H2,1H3
InChIKeyXNBVVGXGGZHIIT-UHFFFAOYSA-N
XLogP3.26
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.54
LogP ≤ 53.26
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3,5,6-trichloro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-methyl-2-(3,5,6-trichloro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one (CID 134104714) is 5-methyl-2-(3,5,6-trichloro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-methyl-2-(3,5,6-trichloro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-methyl-2-(3,5,6-trichloro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one is Cc1nn(-c2nc(Cl)c(Cl)cc2Cl)c(=O)n1CC(F)(F)F.
What is the InChIKey of 5-methyl-2-(3,5,6-trichloro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one?
The InChIKey is XNBVVGXGGZHIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl3F3N4O/c1-4-18-20(9(21)19(4)3-10(14,15)16)8-6(12)2-5(11)7(13)17-8/h2H,3H2,1H3.
What are the key properties of 5-methyl-2-(3,5,6-trichloro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one?
5-methyl-2-(3,5,6-trichloro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one has a molecular weight of 361.54 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3,5,6-trichloro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 134104714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).