1-benzyl-7-iodo-6-phenyl-4H-thiopyrano[3,4-d]triazole

C18H14IN3S — CID 139048654

IUPAC1-benzyl-7-iodo-6-phenyl-4H-thiopyrano[3,4-d]triazole
SMILESIC1=C(c2ccccc2)SCc2nnn(Cc3ccccc3)c21
InChIInChI=1S/C18H14IN3S/c19-16-17-15(12-23-18(16)14-9-5-2-6-10-14)20-21-22(17)11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyHNWSYWYPASGFGM-UHFFFAOYSA-N
MW431.30 g/mol
LogP4.83
Rot. Bonds3

About 1-benzyl-7-iodo-6-phenyl-4H-thiopyrano[3,4-d]triazole

1-benzyl-7-iodo-6-phenyl-4H-thiopyrano[3,4-d]triazole (PubChem CID 139048654) has the molecular formula C18H14IN3S and a molecular weight of 431.30 g/mol. Its IUPAC name is 1-benzyl-7-iodo-6-phenyl-4H-thiopyrano[3,4-d]triazole.

Molecular Properties

Compound Name1-benzyl-7-iodo-6-phenyl-4H-thiopyrano[3,4-d]triazole
PubChem CID139048654
Molecular FormulaC18H14IN3S
Molecular Weight431.30 g/mol
Exact Mass431.00
IUPAC Name1-benzyl-7-iodo-6-phenyl-4H-thiopyrano[3,4-d]triazole
SMILESIC1=C(c2ccccc2)SCc2nnn(Cc3ccccc3)c21
InChIInChI=1S/C18H14IN3S/c19-16-17-15(12-23-18(16)14-9-5-2-6-10-14)20-21-22(17)11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyHNWSYWYPASGFGM-UHFFFAOYSA-N
XLogP4.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-iodo-6-phenyl-4H-thiopyrano[3,4-d]triazole?
The IUPAC name of 1-benzyl-7-iodo-6-phenyl-4H-thiopyrano[3,4-d]triazole (CID 139048654) is 1-benzyl-7-iodo-6-phenyl-4H-thiopyrano[3,4-d]triazole.
What is the SMILES notation for 1-benzyl-7-iodo-6-phenyl-4H-thiopyrano[3,4-d]triazole?
The canonical SMILES for 1-benzyl-7-iodo-6-phenyl-4H-thiopyrano[3,4-d]triazole is IC1=C(c2ccccc2)SCc2nnn(Cc3ccccc3)c21.
What is the InChIKey of 1-benzyl-7-iodo-6-phenyl-4H-thiopyrano[3,4-d]triazole?
The InChIKey is HNWSYWYPASGFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14IN3S/c19-16-17-15(12-23-18(16)14-9-5-2-6-10-14)20-21-22(17)11-13-7-3-1-4-8-13/h1-10H,11-12H2.
What are the key properties of 1-benzyl-7-iodo-6-phenyl-4H-thiopyrano[3,4-d]triazole?
1-benzyl-7-iodo-6-phenyl-4H-thiopyrano[3,4-d]triazole has a molecular weight of 431.30 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-iodo-6-phenyl-4H-thiopyrano[3,4-d]triazole is sourced from PubChem (CID 139048654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).