O-methyl N-[[1-(3-fluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate

C15H14FN5OS — CID 11325006

IUPACO-methyl N-[[1-(3-fluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
SMILESCOC(=S)NCc1cn(-c2ccc(-n3cccc3)c(F)c2)nn1
InChIInChI=1S/C15H14FN5OS/c1-22-15(23)17-9-11-10-21(19-18-11)12-4-5-14(13(16)8-12)20-6-2-3-7-20/h2-8,10H,9H2,1H3,(H,17,23)
InChIKeyMAAJZOSTINJSBU-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.22
Rot. Bonds4

About O-methyl N-[[1-(3-fluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate

O-methyl N-[[1-(3-fluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate (PubChem CID 11325006) has the molecular formula C15H14FN5OS and a molecular weight of 331.38 g/mol. Its IUPAC name is O-methyl N-[[1-(3-fluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[[1-(3-fluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
PubChem CID11325006
Molecular FormulaC15H14FN5OS
Molecular Weight331.38 g/mol
Exact Mass331.09
IUPAC NameO-methyl N-[[1-(3-fluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
SMILESCOC(=S)NCc1cn(-c2ccc(-n3cccc3)c(F)c2)nn1
InChIInChI=1S/C15H14FN5OS/c1-22-15(23)17-9-11-10-21(19-18-11)12-4-5-14(13(16)8-12)20-6-2-3-7-20/h2-8,10H,9H2,1H3,(H,17,23)
InChIKeyMAAJZOSTINJSBU-UHFFFAOYSA-N
XLogP2.22
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate?
The IUPAC name of O-methyl N-[[1-(3-fluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate (CID 11325006) is O-methyl N-[[1-(3-fluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[[1-(3-fluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate?
The canonical SMILES for O-methyl N-[[1-(3-fluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate is COC(=S)NCc1cn(-c2ccc(-n3cccc3)c(F)c2)nn1.
What is the InChIKey of O-methyl N-[[1-(3-fluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate?
The InChIKey is MAAJZOSTINJSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5OS/c1-22-15(23)17-9-11-10-21(19-18-11)12-4-5-14(13(16)8-12)20-6-2-3-7-20/h2-8,10H,9H2,1H3,(H,17,23).
What are the key properties of O-methyl N-[[1-(3-fluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate?
O-methyl N-[[1-(3-fluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate has a molecular weight of 331.38 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[[1-(3-fluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate is sourced from PubChem (CID 11325006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).