4-[2-fluoro-4-(triazol-1-yl)phenyl]thiomorpholine;propane

C15H21FN4S — CID 91063132

IUPAC4-[2-fluoro-4-(triazol-1-yl)phenyl]thiomorpholine;propane
SMILESCCC.Fc1cc(-n2ccnn2)ccc1N1CCSCC1
InChIInChI=1S/C12H13FN4S.C3H8/c13-11-9-10(17-4-3-14-15-17)1-2-12(11)16-5-7-18-8-6-16;1-3-2/h1-4,9H,5-8H2;3H2,1-2H3
InChIKeyVWEPLNOKFABASI-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.38
Rot. Bonds2

About 4-[2-fluoro-4-(triazol-1-yl)phenyl]thiomorpholine;propane

4-[2-fluoro-4-(triazol-1-yl)phenyl]thiomorpholine;propane (PubChem CID 91063132) has the molecular formula C15H21FN4S and a molecular weight of 308.43 g/mol. Its IUPAC name is 4-[2-fluoro-4-(triazol-1-yl)phenyl]thiomorpholine;propane.

Molecular Properties

Compound Name4-[2-fluoro-4-(triazol-1-yl)phenyl]thiomorpholine;propane
PubChem CID91063132
Molecular FormulaC15H21FN4S
Molecular Weight308.43 g/mol
Exact Mass308.15
IUPAC Name4-[2-fluoro-4-(triazol-1-yl)phenyl]thiomorpholine;propane
SMILESCCC.Fc1cc(-n2ccnn2)ccc1N1CCSCC1
InChIInChI=1S/C12H13FN4S.C3H8/c13-11-9-10(17-4-3-14-15-17)1-2-12(11)16-5-7-18-8-6-16;1-3-2/h1-4,9H,5-8H2;3H2,1-2H3
InChIKeyVWEPLNOKFABASI-UHFFFAOYSA-N
XLogP3.38
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-4-pyrazol-1-ylphenyl)triazole
CID 58758348
N-[[1-(3-fluoro-4-thiomorpholin-4-ylphenyl)triazol-4-yl]methyl]ethanethioamide
CID 20810185
[2-fluoro-4-(triazol-1-yl)phenyl]methanamine;hydrochloride
CID 68520918
2-(3-fluoro-4-thiomorpholin-4-ylphenyl)isoindole-1,3-dione
CID 168516267
[2-fluoro-5-(triazol-1-yl)phenyl]methanamine
CID 84663836
(1R)-1-(3-fluoro-4-thiomorpholin-4-ylphenyl)ethanamine
CID 28787551
2-ethyl-5-(triazol-1-yl)aniline
CID 174620825
3-[3-fluoro-4-(triazol-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 23294656
3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 54334011
1-(3-chloro-4-methylphenyl)triazole
CID 144674616
(5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one
CID 126484479
3-[3-fluoro-4-(triazol-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 154456896

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-(triazol-1-yl)phenyl]thiomorpholine;propane?
The IUPAC name of 4-[2-fluoro-4-(triazol-1-yl)phenyl]thiomorpholine;propane (CID 91063132) is 4-[2-fluoro-4-(triazol-1-yl)phenyl]thiomorpholine;propane.
What is the SMILES notation for 4-[2-fluoro-4-(triazol-1-yl)phenyl]thiomorpholine;propane?
The canonical SMILES for 4-[2-fluoro-4-(triazol-1-yl)phenyl]thiomorpholine;propane is CCC.Fc1cc(-n2ccnn2)ccc1N1CCSCC1.
What is the InChIKey of 4-[2-fluoro-4-(triazol-1-yl)phenyl]thiomorpholine;propane?
The InChIKey is VWEPLNOKFABASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4S.C3H8/c13-11-9-10(17-4-3-14-15-17)1-2-12(11)16-5-7-18-8-6-16;1-3-2/h1-4,9H,5-8H2;3H2,1-2H3.
What are the key properties of 4-[2-fluoro-4-(triazol-1-yl)phenyl]thiomorpholine;propane?
4-[2-fluoro-4-(triazol-1-yl)phenyl]thiomorpholine;propane has a molecular weight of 308.43 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-(triazol-1-yl)phenyl]thiomorpholine;propane is sourced from PubChem (CID 91063132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).