O-methyl N-[[1-[3-fluoro-4-[4-(hydroxymethyl)imidazol-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate

C15H15FN6O2S — CID 11279926

IUPACO-methyl N-[[1-[3-fluoro-4-[4-(hydroxymethyl)imidazol-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate
SMILESCOC(=S)NCc1cn(-c2ccc(-n3cnc(CO)c3)c(F)c2)nn1
InChIInChI=1S/C15H15FN6O2S/c1-24-15(25)17-5-10-7-22(20-19-10)12-2-3-14(13(16)4-12)21-6-11(8-23)18-9-21/h2-4,6-7,9,23H,5,8H2,1H3,(H,17,25)
InChIKeyPUNPGXURCXFKLU-UHFFFAOYSA-N
MW362.39 g/mol
LogP1.11
Rot. Bonds5

About O-methyl N-[[1-[3-fluoro-4-[4-(hydroxymethyl)imidazol-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate

O-methyl N-[[1-[3-fluoro-4-[4-(hydroxymethyl)imidazol-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate (PubChem CID 11279926) has the molecular formula C15H15FN6O2S and a molecular weight of 362.39 g/mol. Its IUPAC name is O-methyl N-[[1-[3-fluoro-4-[4-(hydroxymethyl)imidazol-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[[1-[3-fluoro-4-[4-(hydroxymethyl)imidazol-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate
PubChem CID11279926
Molecular FormulaC15H15FN6O2S
Molecular Weight362.39 g/mol
Exact Mass362.10
IUPAC NameO-methyl N-[[1-[3-fluoro-4-[4-(hydroxymethyl)imidazol-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate
SMILESCOC(=S)NCc1cn(-c2ccc(-n3cnc(CO)c3)c(F)c2)nn1
InChIInChI=1S/C15H15FN6O2S/c1-24-15(25)17-5-10-7-22(20-19-10)12-2-3-14(13(16)4-12)21-6-11(8-23)18-9-21/h2-4,6-7,9,23H,5,8H2,1H3,(H,17,25)
InChIKeyPUNPGXURCXFKLU-UHFFFAOYSA-N
XLogP1.11
TPSA90.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-methyl N-[[1-[3-fluoro-4-[4-(hydroxymethyl)imidazol-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate?
The IUPAC name of O-methyl N-[[1-[3-fluoro-4-[4-(hydroxymethyl)imidazol-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate (CID 11279926) is O-methyl N-[[1-[3-fluoro-4-[4-(hydroxymethyl)imidazol-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[[1-[3-fluoro-4-[4-(hydroxymethyl)imidazol-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate?
The canonical SMILES for O-methyl N-[[1-[3-fluoro-4-[4-(hydroxymethyl)imidazol-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate is COC(=S)NCc1cn(-c2ccc(-n3cnc(CO)c3)c(F)c2)nn1.
What is the InChIKey of O-methyl N-[[1-[3-fluoro-4-[4-(hydroxymethyl)imidazol-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate?
The InChIKey is PUNPGXURCXFKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN6O2S/c1-24-15(25)17-5-10-7-22(20-19-10)12-2-3-14(13(16)4-12)21-6-11(8-23)18-9-21/h2-4,6-7,9,23H,5,8H2,1H3,(H,17,25).
What are the key properties of O-methyl N-[[1-[3-fluoro-4-[4-(hydroxymethyl)imidazol-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate?
O-methyl N-[[1-[3-fluoro-4-[4-(hydroxymethyl)imidazol-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate has a molecular weight of 362.39 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[[1-[3-fluoro-4-[4-(hydroxymethyl)imidazol-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate is sourced from PubChem (CID 11279926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).