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

C15H8ClF5N4O — CID 3708437

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1c(F)cccc1F
InChIInChI=1S/C15H8ClF5N4O/c1-7-23-25(13-9(16)5-8(6-22-13)15(19,20)21)14(26)24(7)12-10(17)3-2-4-11(12)18/h2-6H,1H3
InChIKeyZMQBSFHEVYKYRW-UHFFFAOYSA-N
MW390.70 g/mol
LogP3.68
Rot. Bonds2

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

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 3708437) has the molecular formula C15H8ClF5N4O and a molecular weight of 390.70 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID3708437
Molecular FormulaC15H8ClF5N4O
Molecular Weight390.70 g/mol
Exact Mass390.03
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1c(F)cccc1F
InChIInChI=1S/C15H8ClF5N4O/c1-7-23-25(13-9(16)5-8(6-22-13)15(19,20)21)14(26)24(7)12-10(17)3-2-4-11(12)18/h2-6H,1H3
InChIKeyZMQBSFHEVYKYRW-UHFFFAOYSA-N
XLogP3.68
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.70
LogP ≤ 53.68
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-difluorophenyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-one (CID 3708437) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1c(F)cccc1F.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is ZMQBSFHEVYKYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF5N4O/c1-7-23-25(13-9(16)5-8(6-22-13)15(19,20)21)14(26)24(7)12-10(17)3-2-4-11(12)18/h2-6H,1H3.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-one?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 390.70 g/mol, XLogP of 3.68, 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-difluorophenyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 3708437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).