6-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenanthridine

C23H18N4OS — CID 18275467

IUPAC6-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenanthridine
SMILESCc1ccc(/C=C/c2nc(SCc3nc4ccccc4c4ccccc34)n[nH]2)o1
InChIInChI=1S/C23H18N4OS/c1-15-10-11-16(28-15)12-13-22-25-23(27-26-22)29-14-21-19-8-3-2-6-17(19)18-7-4-5-9-20(18)24-21/h2-13H,14H2,1H3,(H,25,26,27)/b13-12+
InChIKeyOWDCDXSRJDQNCQ-OUKQBFOZSA-N
MW398.49 g/mol
LogP5.87
Rot. Bonds5

About 6-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenanthridine

6-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenanthridine (PubChem CID 18275467) has the molecular formula C23H18N4OS and a molecular weight of 398.49 g/mol. Its IUPAC name is 6-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenanthridine.

Molecular Properties

Compound Name6-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenanthridine
PubChem CID18275467
Molecular FormulaC23H18N4OS
Molecular Weight398.49 g/mol
Exact Mass398.12
IUPAC Name6-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenanthridine
SMILESCc1ccc(/C=C/c2nc(SCc3nc4ccccc4c4ccccc34)n[nH]2)o1
InChIInChI=1S/C23H18N4OS/c1-15-10-11-16(28-15)12-13-22-25-23(27-26-22)29-14-21-19-8-3-2-6-17(19)18-7-4-5-9-20(18)24-21/h2-13H,14H2,1H3,(H,25,26,27)/b13-12+
InChIKeyOWDCDXSRJDQNCQ-OUKQBFOZSA-N
XLogP5.87
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenanthridine?
The IUPAC name of 6-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenanthridine (CID 18275467) is 6-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenanthridine.
What is the SMILES notation for 6-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenanthridine?
The canonical SMILES for 6-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenanthridine is Cc1ccc(/C=C/c2nc(SCc3nc4ccccc4c4ccccc34)n[nH]2)o1.
What is the InChIKey of 6-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenanthridine?
The InChIKey is OWDCDXSRJDQNCQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H18N4OS/c1-15-10-11-16(28-15)12-13-22-25-23(27-26-22)29-14-21-19-8-3-2-6-17(19)18-7-4-5-9-20(18)24-21/h2-13H,14H2,1H3,(H,25,26,27)/b13-12+.
What are the key properties of 6-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenanthridine?
6-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenanthridine has a molecular weight of 398.49 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenanthridine is sourced from PubChem (CID 18275467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).