4-(3-hydroxy-2,4,5,6-tetramethylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

C14H16F3N3O2 — CID 59930765

IUPAC4-(3-hydroxy-2,4,5,6-tetramethylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCc1c(C)c(O)c(C)c(-n2c(C(F)(F)F)nn(C)c2=O)c1C
InChIInChI=1S/C14H16F3N3O2/c1-6-7(2)10(9(4)11(21)8(6)3)20-12(14(15,16)17)18-19(5)13(20)22/h21H,1-5H3
InChIKeyIKYHMARJCIDARK-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.53
Rot. Bonds1

About 4-(3-hydroxy-2,4,5,6-tetramethylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

4-(3-hydroxy-2,4,5,6-tetramethylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 59930765) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is 4-(3-hydroxy-2,4,5,6-tetramethylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(3-hydroxy-2,4,5,6-tetramethylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID59930765
Molecular FormulaC14H16F3N3O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Name4-(3-hydroxy-2,4,5,6-tetramethylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCc1c(C)c(O)c(C)c(-n2c(C(F)(F)F)nn(C)c2=O)c1C
InChIInChI=1S/C14H16F3N3O2/c1-6-7(2)10(9(4)11(21)8(6)3)20-12(14(15,16)17)18-19(5)13(20)22/h21H,1-5H3
InChIKeyIKYHMARJCIDARK-UHFFFAOYSA-N
XLogP2.53
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-2,4,5,6-tetramethylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-(3-hydroxy-2,4,5,6-tetramethylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 59930765) is 4-(3-hydroxy-2,4,5,6-tetramethylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(3-hydroxy-2,4,5,6-tetramethylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-(3-hydroxy-2,4,5,6-tetramethylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cc1c(C)c(O)c(C)c(-n2c(C(F)(F)F)nn(C)c2=O)c1C.
What is the InChIKey of 4-(3-hydroxy-2,4,5,6-tetramethylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is IKYHMARJCIDARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c1-6-7(2)10(9(4)11(21)8(6)3)20-12(14(15,16)17)18-19(5)13(20)22/h21H,1-5H3.
What are the key properties of 4-(3-hydroxy-2,4,5,6-tetramethylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-(3-hydroxy-2,4,5,6-tetramethylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 315.30 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-2,4,5,6-tetramethylphenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 59930765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).