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

C15H15N5OS — CID 11483810

IUPACO-methyl N-[[1-(4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
SMILESCOC(=S)NCc1cn(-c2ccc(-n3cccc3)cc2)nn1
InChIInChI=1S/C15H15N5OS/c1-21-15(22)16-10-12-11-20(18-17-12)14-6-4-13(5-7-14)19-8-2-3-9-19/h2-9,11H,10H2,1H3,(H,16,22)
InChIKeyRDIJXTVEACHGGV-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.08
Rot. Bonds4

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

O-methyl N-[[1-(4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate (PubChem CID 11483810) has the molecular formula C15H15N5OS and a molecular weight of 313.39 g/mol. Its IUPAC name is O-methyl N-[[1-(4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[[1-(4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
PubChem CID11483810
Molecular FormulaC15H15N5OS
Molecular Weight313.39 g/mol
Exact Mass313.10
IUPAC NameO-methyl N-[[1-(4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
SMILESCOC(=S)NCc1cn(-c2ccc(-n3cccc3)cc2)nn1
InChIInChI=1S/C15H15N5OS/c1-21-15(22)16-10-12-11-20(18-17-12)14-6-4-13(5-7-14)19-8-2-3-9-19/h2-9,11H,10H2,1H3,(H,16,22)
InChIKeyRDIJXTVEACHGGV-UHFFFAOYSA-N
XLogP2.08
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.08
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-(4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate?
The IUPAC name of O-methyl N-[[1-(4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate (CID 11483810) is O-methyl N-[[1-(4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[[1-(4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate?
The canonical SMILES for O-methyl N-[[1-(4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate is COC(=S)NCc1cn(-c2ccc(-n3cccc3)cc2)nn1.
What is the InChIKey of O-methyl N-[[1-(4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate?
The InChIKey is RDIJXTVEACHGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS/c1-21-15(22)16-10-12-11-20(18-17-12)14-6-4-13(5-7-14)19-8-2-3-9-19/h2-9,11H,10H2,1H3,(H,16,22).
What are the key properties of O-methyl N-[[1-(4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate?
O-methyl N-[[1-(4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate has a molecular weight of 313.39 g/mol, XLogP of 2.08, 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-(4-pyrrol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate is sourced from PubChem (CID 11483810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).