2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one

C17H14ClF3N4O — CID 3391076

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1cccc(C)c1-n1c(C)nn(-c2ncc(C(F)(F)F)cc2Cl)c1=O
InChIInChI=1S/C17H14ClF3N4O/c1-9-5-4-6-10(2)14(9)24-11(3)23-25(16(24)26)15-13(18)7-12(8-22-15)17(19,20)21/h4-8H,1-3H3
InChIKeyDGLMMDGSMPMCFJ-UHFFFAOYSA-N
MW382.77 g/mol
LogP4.02
Rot. Bonds2

About 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 3391076) has the molecular formula C17H14ClF3N4O and a molecular weight of 382.77 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID3391076
Molecular FormulaC17H14ClF3N4O
Molecular Weight382.77 g/mol
Exact Mass382.08
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1cccc(C)c1-n1c(C)nn(-c2ncc(C(F)(F)F)cc2Cl)c1=O
InChIInChI=1S/C17H14ClF3N4O/c1-9-5-4-6-10(2)14(9)24-11(3)23-25(16(24)26)15-13(18)7-12(8-22-15)17(19,20)21/h4-8H,1-3H3
InChIKeyDGLMMDGSMPMCFJ-UHFFFAOYSA-N
XLogP4.02
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.77
LogP ≤ 54.02
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-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one (CID 3391076) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one is Cc1cccc(C)c1-n1c(C)nn(-c2ncc(C(F)(F)F)cc2Cl)c1=O.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is DGLMMDGSMPMCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O/c1-9-5-4-6-10(2)14(9)24-11(3)23-25(16(24)26)15-13(18)7-12(8-22-15)17(19,20)21/h4-8H,1-3H3.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 382.77 g/mol, XLogP of 4.02, 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-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 3391076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).