(1-benzyltriazol-4-yl)methylimino-oxo-phenyl-undecyl-λ6-sulfane

C27H38N4OS — CID 162675365

IUPAC(1-benzyltriazol-4-yl)methylimino-oxo-phenyl-undecyl-λ6-sulfane
SMILESCCCCCCCCCCCS(=O)(=NCc1cn(Cc2ccccc2)nn1)c1ccccc1
InChIInChI=1S/C27H38N4OS/c1-2-3-4-5-6-7-8-9-16-21-33(32,27-19-14-11-15-20-27)28-22-26-24-31(30-29-26)23-25-17-12-10-13-18-25/h10-15,17-20,24H,2-9,16,21-23H2,1H3
InChIKeyCCPAFJFSRIRUKN-UHFFFAOYSA-N
MW466.70 g/mol
LogP6.88
Rot. Bonds15

About (1-benzyltriazol-4-yl)methylimino-oxo-phenyl-undecyl-λ6-sulfane

(1-benzyltriazol-4-yl)methylimino-oxo-phenyl-undecyl-λ6-sulfane (PubChem CID 162675365) has the molecular formula C27H38N4OS and a molecular weight of 466.70 g/mol. Its IUPAC name is (1-benzyltriazol-4-yl)methylimino-oxo-phenyl-undecyl-λ6-sulfane.

Molecular Properties

Compound Name(1-benzyltriazol-4-yl)methylimino-oxo-phenyl-undecyl-λ6-sulfane
PubChem CID162675365
Molecular FormulaC27H38N4OS
Molecular Weight466.70 g/mol
Exact Mass466.28
IUPAC Name(1-benzyltriazol-4-yl)methylimino-oxo-phenyl-undecyl-λ6-sulfane
SMILESCCCCCCCCCCCS(=O)(=NCc1cn(Cc2ccccc2)nn1)c1ccccc1
InChIInChI=1S/C27H38N4OS/c1-2-3-4-5-6-7-8-9-16-21-33(32,27-19-14-11-15-20-27)28-22-26-24-31(30-29-26)23-25-17-12-10-13-18-25/h10-15,17-20,24H,2-9,16,21-23H2,1H3
InChIKeyCCPAFJFSRIRUKN-UHFFFAOYSA-N
XLogP6.88
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.70
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-benzyltriazol-4-yl)methylimino-oxo-phenyl-undecyl-λ6-sulfane?
The IUPAC name of (1-benzyltriazol-4-yl)methylimino-oxo-phenyl-undecyl-λ6-sulfane (CID 162675365) is (1-benzyltriazol-4-yl)methylimino-oxo-phenyl-undecyl-λ6-sulfane.
What is the SMILES notation for (1-benzyltriazol-4-yl)methylimino-oxo-phenyl-undecyl-λ6-sulfane?
The canonical SMILES for (1-benzyltriazol-4-yl)methylimino-oxo-phenyl-undecyl-λ6-sulfane is CCCCCCCCCCCS(=O)(=NCc1cn(Cc2ccccc2)nn1)c1ccccc1.
What is the InChIKey of (1-benzyltriazol-4-yl)methylimino-oxo-phenyl-undecyl-λ6-sulfane?
The InChIKey is CCPAFJFSRIRUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4OS/c1-2-3-4-5-6-7-8-9-16-21-33(32,27-19-14-11-15-20-27)28-22-26-24-31(30-29-26)23-25-17-12-10-13-18-25/h10-15,17-20,24H,2-9,16,21-23H2,1H3.
What are the key properties of (1-benzyltriazol-4-yl)methylimino-oxo-phenyl-undecyl-λ6-sulfane?
(1-benzyltriazol-4-yl)methylimino-oxo-phenyl-undecyl-λ6-sulfane has a molecular weight of 466.70 g/mol, XLogP of 6.88, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyltriazol-4-yl)methylimino-oxo-phenyl-undecyl-λ6-sulfane is sourced from PubChem (CID 162675365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).