[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate

C14H16F2N4O4S — CID 10126363

IUPAC[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cn(-c2cc(F)c(N3CCOCC3)c(F)c2)nn1
InChIInChI=1S/C14H16F2N4O4S/c1-25(21,22)24-9-10-8-20(18-17-10)11-6-12(15)14(13(16)7-11)19-2-4-23-5-3-19/h6-8H,2-5,9H2,1H3
InChIKeyZZMBATLOKBQOIA-UHFFFAOYSA-N
MW374.37 g/mol
LogP0.86
Rot. Bonds5

About [1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate

[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate (PubChem CID 10126363) has the molecular formula C14H16F2N4O4S and a molecular weight of 374.37 g/mol. Its IUPAC name is [1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate
PubChem CID10126363
Molecular FormulaC14H16F2N4O4S
Molecular Weight374.37 g/mol
Exact Mass374.09
IUPAC Name[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cn(-c2cc(F)c(N3CCOCC3)c(F)c2)nn1
InChIInChI=1S/C14H16F2N4O4S/c1-25(21,22)24-9-10-8-20(18-17-10)11-6-12(15)14(13(16)7-11)19-2-4-23-5-3-19/h6-8H,2-5,9H2,1H3
InChIKeyZZMBATLOKBQOIA-UHFFFAOYSA-N
XLogP0.86
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate?
The IUPAC name of [1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate (CID 10126363) is [1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate.
What is the SMILES notation for [1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate?
The canonical SMILES for [1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate is CS(=O)(=O)OCc1cn(-c2cc(F)c(N3CCOCC3)c(F)c2)nn1.
What is the InChIKey of [1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate?
The InChIKey is ZZMBATLOKBQOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4O4S/c1-25(21,22)24-9-10-8-20(18-17-10)11-6-12(15)14(13(16)7-11)19-2-4-23-5-3-19/h6-8H,2-5,9H2,1H3.
What are the key properties of [1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate?
[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate has a molecular weight of 374.37 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate is sourced from PubChem (CID 10126363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).