2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one

C15H9ClF4N4O — CID 4256021

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1ccccc1F
InChIInChI=1S/C15H9ClF4N4O/c1-8-22-24(13-10(16)6-9(7-21-13)15(18,19)20)14(25)23(8)12-5-3-2-4-11(12)17/h2-7H,1H3
InChIKeyFJYAGUWMCZKUJQ-UHFFFAOYSA-N
MW372.71 g/mol
LogP3.54
Rot. Bonds2

About 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 4256021) has the molecular formula C15H9ClF4N4O and a molecular weight of 372.71 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID4256021
Molecular FormulaC15H9ClF4N4O
Molecular Weight372.71 g/mol
Exact Mass372.04
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1ccccc1F
InChIInChI=1S/C15H9ClF4N4O/c1-8-22-24(13-10(16)6-9(7-21-13)15(18,19)20)14(25)23(8)12-5-3-2-4-11(12)17/h2-7H,1H3
InChIKeyFJYAGUWMCZKUJQ-UHFFFAOYSA-N
XLogP3.54
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.71
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one (CID 4256021) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1ccccc1F.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is FJYAGUWMCZKUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF4N4O/c1-8-22-24(13-10(16)6-9(7-21-13)15(18,19)20)14(25)23(8)12-5-3-2-4-11(12)17/h2-7H,1H3.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 372.71 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 4256021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).