3-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one

C10H8F3N3O2 — CID 1487797

IUPAC3-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C10H8F3N3O2/c1-6-14-15-9(17)16(6)7-2-4-8(5-3-7)18-10(11,12)13/h2-5H,1H3,(H,15,17)
InChIKeyZJFJZEHTEWUCEU-UHFFFAOYSA-N
MW259.19 g/mol
LogP1.77
Rot. Bonds2

About 3-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one

3-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 1487797) has the molecular formula C10H8F3N3O2 and a molecular weight of 259.19 g/mol. Its IUPAC name is 3-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID1487797
Molecular FormulaC10H8F3N3O2
Molecular Weight259.19 g/mol
Exact Mass259.06
IUPAC Name3-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C10H8F3N3O2/c1-6-14-15-9(17)16(6)7-2-4-8(5-3-7)18-10(11,12)13/h2-5H,1H3,(H,15,17)
InChIKeyZJFJZEHTEWUCEU-UHFFFAOYSA-N
XLogP1.77
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-4-(4-phenoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 1481850
4-[4-(benzyloxy)phenyl]-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3485803
4-(4-methoxyphenyl)-2,5-dimethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3682674
4-(3-methoxyphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3843100
4-(3,4-dimethoxyphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 5260586
2-(cyclopropylmethyl)-4-(4-methoxyphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3705000
1-(4-(difluoromethoxy)phenyl)-1-(3,4-dihydro-2H-pyrrol-5-yl)-3-phenylurea
CID 659702
4-(4-methoxyphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3845193
4-(4-methoxyphenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 865211
5-(4-Methoxy-phenylamino)-6-methyl-2H-[1,2,4]triazin-3-one
CID 2791388
2,5-dimethyl-4-(4-phenoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 4297951
4-(Difluoromethyl)-2-(2-fluoro-4-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 76327504

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one (CID 1487797) is 3-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is ZJFJZEHTEWUCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O2/c1-6-14-15-9(17)16(6)7-2-4-8(5-3-7)18-10(11,12)13/h2-5H,1H3,(H,15,17).
What are the key properties of 3-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one?
3-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 259.19 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 1487797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).