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

C16H12ClF3N4O — CID 3652185

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one
SMILESCc1ccc(-n2c(C)nn(-c3ncc(C(F)(F)F)cc3Cl)c2=O)cc1
InChIInChI=1S/C16H12ClF3N4O/c1-9-3-5-12(6-4-9)23-10(2)22-24(15(23)25)14-13(17)7-11(8-21-14)16(18,19)20/h3-8H,1-2H3
InChIKeyYAJPGRLCOCGMDL-UHFFFAOYSA-N
MW368.75 g/mol
LogP3.71
Rot. Bonds2

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

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one (PubChem CID 3652185) has the molecular formula C16H12ClF3N4O and a molecular weight of 368.75 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one
PubChem CID3652185
Molecular FormulaC16H12ClF3N4O
Molecular Weight368.75 g/mol
Exact Mass368.07
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one
SMILESCc1ccc(-n2c(C)nn(-c3ncc(C(F)(F)F)cc3Cl)c2=O)cc1
InChIInChI=1S/C16H12ClF3N4O/c1-9-3-5-12(6-4-9)23-10(2)22-24(15(23)25)14-13(17)7-11(8-21-14)16(18,19)20/h3-8H,1-2H3
InChIKeyYAJPGRLCOCGMDL-UHFFFAOYSA-N
XLogP3.71
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.75
LogP ≤ 53.71
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]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one (CID 3652185) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one is Cc1ccc(-n2c(C)nn(-c3ncc(C(F)(F)F)cc3Cl)c2=O)cc1.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one?
The InChIKey is YAJPGRLCOCGMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N4O/c1-9-3-5-12(6-4-9)23-10(2)22-24(15(23)25)14-13(17)7-11(8-21-14)16(18,19)20/h3-8H,1-2H3.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one has a molecular weight of 368.75 g/mol, XLogP of 3.71, 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]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 3652185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).