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

C15H13F2N5OS — CID 11314072

IUPACO-methyl N-[[1-(3,5-difluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
SMILESCOC(=S)NCc1cn(-c2cc(F)c(-n3cccc3)c(F)c2)nn1
InChIInChI=1S/C15H13F2N5OS/c1-23-15(24)18-8-10-9-22(20-19-10)11-6-12(16)14(13(17)7-11)21-4-2-3-5-21/h2-7,9H,8H2,1H3,(H,18,24)
InChIKeyRSMUCUKGZGVYIX-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.36
Rot. Bonds4

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

O-methyl N-[[1-(3,5-difluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate (PubChem CID 11314072) has the molecular formula C15H13F2N5OS and a molecular weight of 349.37 g/mol. Its IUPAC name is O-methyl N-[[1-(3,5-difluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[[1-(3,5-difluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
PubChem CID11314072
Molecular FormulaC15H13F2N5OS
Molecular Weight349.37 g/mol
Exact Mass349.08
IUPAC NameO-methyl N-[[1-(3,5-difluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
SMILESCOC(=S)NCc1cn(-c2cc(F)c(-n3cccc3)c(F)c2)nn1
InChIInChI=1S/C15H13F2N5OS/c1-23-15(24)18-8-10-9-22(20-19-10)11-6-12(16)14(13(17)7-11)21-4-2-3-5-21/h2-7,9H,8H2,1H3,(H,18,24)
InChIKeyRSMUCUKGZGVYIX-UHFFFAOYSA-N
XLogP2.36
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.36
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-(3,5-difluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate?
The IUPAC name of O-methyl N-[[1-(3,5-difluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate (CID 11314072) is O-methyl N-[[1-(3,5-difluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[[1-(3,5-difluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate?
The canonical SMILES for O-methyl N-[[1-(3,5-difluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate is COC(=S)NCc1cn(-c2cc(F)c(-n3cccc3)c(F)c2)nn1.
What is the InChIKey of O-methyl N-[[1-(3,5-difluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate?
The InChIKey is RSMUCUKGZGVYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N5OS/c1-23-15(24)18-8-10-9-22(20-19-10)11-6-12(16)14(13(17)7-11)21-4-2-3-5-21/h2-7,9H,8H2,1H3,(H,18,24).
What are the key properties of O-methyl N-[[1-(3,5-difluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate?
O-methyl N-[[1-(3,5-difluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate has a molecular weight of 349.37 g/mol, XLogP of 2.36, 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-(3,5-difluoro-4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate is sourced from PubChem (CID 11314072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).