O-methyl N-[[1-(3,5-difluoro-4-imidazol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate

C14H12F2N6OS — CID 11484897

IUPACO-methyl N-[[1-(3,5-difluoro-4-imidazol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
SMILESCOC(=S)NCc1cn(-c2cc(F)c(-n3ccnc3)c(F)c2)nn1
InChIInChI=1S/C14H12F2N6OS/c1-23-14(24)18-6-9-7-22(20-19-9)10-4-11(15)13(12(16)5-10)21-3-2-17-8-21/h2-5,7-8H,6H2,1H3,(H,18,24)
InChIKeyWAZMXNBSFWVTJX-UHFFFAOYSA-N
MW350.35 g/mol
LogP1.75
Rot. Bonds4

About O-methyl N-[[1-(3,5-difluoro-4-imidazol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate

O-methyl N-[[1-(3,5-difluoro-4-imidazol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate (PubChem CID 11484897) has the molecular formula C14H12F2N6OS and a molecular weight of 350.35 g/mol. Its IUPAC name is O-methyl N-[[1-(3,5-difluoro-4-imidazol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[[1-(3,5-difluoro-4-imidazol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
PubChem CID11484897
Molecular FormulaC14H12F2N6OS
Molecular Weight350.35 g/mol
Exact Mass350.08
IUPAC NameO-methyl N-[[1-(3,5-difluoro-4-imidazol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
SMILESCOC(=S)NCc1cn(-c2cc(F)c(-n3ccnc3)c(F)c2)nn1
InChIInChI=1S/C14H12F2N6OS/c1-23-14(24)18-6-9-7-22(20-19-9)10-4-11(15)13(12(16)5-10)21-3-2-17-8-21/h2-5,7-8H,6H2,1H3,(H,18,24)
InChIKeyWAZMXNBSFWVTJX-UHFFFAOYSA-N
XLogP1.75
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3,5-difluoro-4-imidazol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate?
The IUPAC name of O-methyl N-[[1-(3,5-difluoro-4-imidazol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate (CID 11484897) is O-methyl N-[[1-(3,5-difluoro-4-imidazol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[[1-(3,5-difluoro-4-imidazol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate?
The canonical SMILES for O-methyl N-[[1-(3,5-difluoro-4-imidazol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate is COC(=S)NCc1cn(-c2cc(F)c(-n3ccnc3)c(F)c2)nn1.
What is the InChIKey of O-methyl N-[[1-(3,5-difluoro-4-imidazol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate?
The InChIKey is WAZMXNBSFWVTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N6OS/c1-23-14(24)18-6-9-7-22(20-19-9)10-4-11(15)13(12(16)5-10)21-3-2-17-8-21/h2-5,7-8H,6H2,1H3,(H,18,24).
What are the key properties of O-methyl N-[[1-(3,5-difluoro-4-imidazol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate?
O-methyl N-[[1-(3,5-difluoro-4-imidazol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate has a molecular weight of 350.35 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[[1-(3,5-difluoro-4-imidazol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate is sourced from PubChem (CID 11484897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).