[1-(3-fluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate

C14H17FN4O4S — CID 10286893

IUPAC[1-(3-fluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cn(-c2ccc(N3CCOCC3)c(F)c2)nn1
InChIInChI=1S/C14H17FN4O4S/c1-24(20,21)23-10-11-9-19(17-16-11)12-2-3-14(13(15)8-12)18-4-6-22-7-5-18/h2-3,8-9H,4-7,10H2,1H3
InChIKeyUQSGPWXIKWUERW-UHFFFAOYSA-N
MW356.38 g/mol
LogP0.72
Rot. Bonds5

About [1-(3-fluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate

[1-(3-fluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate (PubChem CID 10286893) has the molecular formula C14H17FN4O4S and a molecular weight of 356.38 g/mol. Its IUPAC name is [1-(3-fluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[1-(3-fluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate
PubChem CID10286893
Molecular FormulaC14H17FN4O4S
Molecular Weight356.38 g/mol
Exact Mass356.10
IUPAC Name[1-(3-fluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cn(-c2ccc(N3CCOCC3)c(F)c2)nn1
InChIInChI=1S/C14H17FN4O4S/c1-24(20,21)23-10-11-9-19(17-16-11)12-2-3-14(13(15)8-12)18-4-6-22-7-5-18/h2-3,8-9H,4-7,10H2,1H3
InChIKeyUQSGPWXIKWUERW-UHFFFAOYSA-N
XLogP0.72
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.72
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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Related Compounds

2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetic acid
CID 139489034
[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methanol
CID 10236452
N-[[1-(3-fluoro-4-thiomorpholin-4-ylphenyl)triazol-4-yl]methyl]ethanethioamide
CID 20810185
ethyl 2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetate
CID 134264008
O-methyl N-[[1-[4-(1-amino-1λ4-thia-4-azacyclohex-6-en-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 91255717
O-methyl N-[[1-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 11396422
[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 66553602
2-(4-morpholin-4-ylphenyl)ethyl methanesulfonate
CID 22934161
2-[4-(4-ethyltriazol-1-yl)-2-fluorophenyl]isoindole-1,3-dione
CID 168518560
4-(2-fluoro-4-propan-2-ylphenyl)morpholine
CID 59216821
N-[[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl]-2-sulfanylacetamide
CID 87868299
[(5R)-3-[3-fluoro-4-[4-fluoro-4-(methylsulfonyloxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 90160088

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate?
The IUPAC name of [1-(3-fluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate (CID 10286893) is [1-(3-fluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate.
What is the SMILES notation for [1-(3-fluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate?
The canonical SMILES for [1-(3-fluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate is CS(=O)(=O)OCc1cn(-c2ccc(N3CCOCC3)c(F)c2)nn1.
What is the InChIKey of [1-(3-fluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate?
The InChIKey is UQSGPWXIKWUERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O4S/c1-24(20,21)23-10-11-9-19(17-16-11)12-2-3-14(13(15)8-12)18-4-6-22-7-5-18/h2-3,8-9H,4-7,10H2,1H3.
What are the key properties of [1-(3-fluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate?
[1-(3-fluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate has a molecular weight of 356.38 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl methanesulfonate is sourced from PubChem (CID 10286893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).