[1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methanamine

C13H16FN5OS — CID 10149645

IUPAC[1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methanamine
SMILESNCc1cn(-c2ccc(N3CCS(=O)CC3)c(F)c2)nn1
InChIInChI=1S/C13H16FN5OS/c14-12-7-11(19-9-10(8-15)16-17-19)1-2-13(12)18-3-5-21(20)6-4-18/h1-2,7,9H,3-6,8,15H2
InChIKeyIYGCXSIFVBPSET-UHFFFAOYSA-N
MW309.37 g/mol
LogP0.43
Rot. Bonds3

About [1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methanamine

[1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methanamine (PubChem CID 10149645) has the molecular formula C13H16FN5OS and a molecular weight of 309.37 g/mol. Its IUPAC name is [1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methanamine
PubChem CID10149645
Molecular FormulaC13H16FN5OS
Molecular Weight309.37 g/mol
Exact Mass309.11
IUPAC Name[1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methanamine
SMILESNCc1cn(-c2ccc(N3CCS(=O)CC3)c(F)c2)nn1
InChIInChI=1S/C13H16FN5OS/c14-12-7-11(19-9-10(8-15)16-17-19)1-2-13(12)18-3-5-21(20)6-4-18/h1-2,7,9H,3-6,8,15H2
InChIKeyIYGCXSIFVBPSET-UHFFFAOYSA-N
XLogP0.43
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methanamine (CID 10149645) is [1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methanamine is NCc1cn(-c2ccc(N3CCS(=O)CC3)c(F)c2)nn1.
What is the InChIKey of [1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methanamine?
The InChIKey is IYGCXSIFVBPSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5OS/c14-12-7-11(19-9-10(8-15)16-17-19)1-2-13(12)18-3-5-21(20)6-4-18/h1-2,7,9H,3-6,8,15H2.
What are the key properties of [1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methanamine?
[1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methanamine has a molecular weight of 309.37 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methanamine is sourced from PubChem (CID 10149645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).