methyl 5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbodithioate

C15H19N5OS2 — CID 15111311

IUPACmethyl 5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbodithioate
SMILESCSC(=S)n1nc(N2CCOCC2)nc1NCc1ccccc1
InChIInChI=1S/C15H19N5OS2/c1-23-15(22)20-13(16-11-12-5-3-2-4-6-12)17-14(18-20)19-7-9-21-10-8-19/h2-6H,7-11H2,1H3,(H,16,17,18)
InChIKeyQGVLDMOEKHXDNB-UHFFFAOYSA-N
MW349.49 g/mol
LogP2.22
Rot. Bonds4

About methyl 5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbodithioate

methyl 5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbodithioate (PubChem CID 15111311) has the molecular formula C15H19N5OS2 and a molecular weight of 349.49 g/mol. Its IUPAC name is methyl 5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbodithioate.

Molecular Properties

Compound Namemethyl 5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbodithioate
PubChem CID15111311
Molecular FormulaC15H19N5OS2
Molecular Weight349.49 g/mol
Exact Mass349.10
IUPAC Namemethyl 5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbodithioate
SMILESCSC(=S)n1nc(N2CCOCC2)nc1NCc1ccccc1
InChIInChI=1S/C15H19N5OS2/c1-23-15(22)20-13(16-11-12-5-3-2-4-6-12)17-14(18-20)19-7-9-21-10-8-19/h2-6H,7-11H2,1H3,(H,16,17,18)
InChIKeyQGVLDMOEKHXDNB-UHFFFAOYSA-N
XLogP2.22
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.49
LogP ≤ 52.22
H-Bond Donors ≤ 51
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 methyl 5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbodithioate?
The IUPAC name of methyl 5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbodithioate (CID 15111311) is methyl 5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbodithioate.
What is the SMILES notation for methyl 5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbodithioate?
The canonical SMILES for methyl 5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbodithioate is CSC(=S)n1nc(N2CCOCC2)nc1NCc1ccccc1.
What is the InChIKey of methyl 5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbodithioate?
The InChIKey is QGVLDMOEKHXDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS2/c1-23-15(22)20-13(16-11-12-5-3-2-4-6-12)17-14(18-20)19-7-9-21-10-8-19/h2-6H,7-11H2,1H3,(H,16,17,18).
What are the key properties of methyl 5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbodithioate?
methyl 5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbodithioate has a molecular weight of 349.49 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(benzylamino)-3-morpholin-4-yl-1,2,4-triazole-1-carbodithioate is sourced from PubChem (CID 15111311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).