[1H-1,2,4-triazol-5-yl-[4-(trifluoromethoxy)phenyl]methyl] methanesulfonate

C11H10F3N3O4S — CID 126651282

IUPAC[1H-1,2,4-triazol-5-yl-[4-(trifluoromethoxy)phenyl]methyl] methanesulfonate
SMILESCS(=O)(=O)OC(c1ccc(OC(F)(F)F)cc1)c1ncn[nH]1
InChIInChI=1S/C11H10F3N3O4S/c1-22(18,19)21-9(10-15-6-16-17-10)7-2-4-8(5-3-7)20-11(12,13)14/h2-6,9H,1H3,(H,15,16,17)
InChIKeyPGZDCWKLRYDYAQ-UHFFFAOYSA-N
MW337.28 g/mol
LogP1.77
Rot. Bonds5

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

[1H-1,2,4-triazol-5-yl-[4-(trifluoromethoxy)phenyl]methyl] methanesulfonate (PubChem CID 126651282) has the molecular formula C11H10F3N3O4S and a molecular weight of 337.28 g/mol. Its IUPAC name is [1H-1,2,4-triazol-5-yl-[4-(trifluoromethoxy)phenyl]methyl] methanesulfonate.

Molecular Properties

Compound Name[1H-1,2,4-triazol-5-yl-[4-(trifluoromethoxy)phenyl]methyl] methanesulfonate
PubChem CID126651282
Molecular FormulaC11H10F3N3O4S
Molecular Weight337.28 g/mol
Exact Mass337.03
IUPAC Name[1H-1,2,4-triazol-5-yl-[4-(trifluoromethoxy)phenyl]methyl] methanesulfonate
SMILESCS(=O)(=O)OC(c1ccc(OC(F)(F)F)cc1)c1ncn[nH]1
InChIInChI=1S/C11H10F3N3O4S/c1-22(18,19)21-9(10-15-6-16-17-10)7-2-4-8(5-3-7)20-11(12,13)14/h2-6,9H,1H3,(H,15,16,17)
InChIKeyPGZDCWKLRYDYAQ-UHFFFAOYSA-N
XLogP1.77
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 64548302
[1-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]hydrazine
CID 105230325
N-(5-methyl-1H-pyrazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide
CID 100687501
[4-(trifluoromethoxy)phenyl]methyl methanesulfonate
CID 21265728
1-[1-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethoxy)benzene
CID 47502526
4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-ol
CID 65148112
(1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol
CID 28974994
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 64546842
5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-pyrazole
CID 19355318
[4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butyl]hydrazine
CID 105290912
2-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]propan-2-ol
CID 111435438
1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565023

Frequently Asked Questions

What is the IUPAC name of [1H-1,2,4-triazol-5-yl-[4-(trifluoromethoxy)phenyl]methyl] methanesulfonate?
The IUPAC name of [1H-1,2,4-triazol-5-yl-[4-(trifluoromethoxy)phenyl]methyl] methanesulfonate (CID 126651282) is [1H-1,2,4-triazol-5-yl-[4-(trifluoromethoxy)phenyl]methyl] methanesulfonate.
What is the SMILES notation for [1H-1,2,4-triazol-5-yl-[4-(trifluoromethoxy)phenyl]methyl] methanesulfonate?
The canonical SMILES for [1H-1,2,4-triazol-5-yl-[4-(trifluoromethoxy)phenyl]methyl] methanesulfonate is CS(=O)(=O)OC(c1ccc(OC(F)(F)F)cc1)c1ncn[nH]1.
What is the InChIKey of [1H-1,2,4-triazol-5-yl-[4-(trifluoromethoxy)phenyl]methyl] methanesulfonate?
The InChIKey is PGZDCWKLRYDYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O4S/c1-22(18,19)21-9(10-15-6-16-17-10)7-2-4-8(5-3-7)20-11(12,13)14/h2-6,9H,1H3,(H,15,16,17).
What are the key properties of [1H-1,2,4-triazol-5-yl-[4-(trifluoromethoxy)phenyl]methyl] methanesulfonate?
[1H-1,2,4-triazol-5-yl-[4-(trifluoromethoxy)phenyl]methyl] methanesulfonate has a molecular weight of 337.28 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1H-1,2,4-triazol-5-yl-[4-(trifluoromethoxy)phenyl]methyl] methanesulfonate is sourced from PubChem (CID 126651282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).