1-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-2-yloxy thiohypoiodite

C13H14IN5O2S — CID 144662413

IUPAC1-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-2-yloxy thiohypoiodite
SMILESCOc1cccc2c1nc(N)n1nc(CC(C)OSI)nc21
InChIInChI=1S/C13H14IN5O2S/c1-7(21-22-14)6-10-16-12-8-4-3-5-9(20-2)11(8)17-13(15)19(12)18-10/h3-5,7H,6H2,1-2H3,(H2,15,17)
InChIKeyLXVSHKZHOKYYDJ-UHFFFAOYSA-N
MW431.26 g/mol
LogP2.81
Rot. Bonds5

About 1-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-2-yloxy thiohypoiodite

1-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-2-yloxy thiohypoiodite (PubChem CID 144662413) has the molecular formula C13H14IN5O2S and a molecular weight of 431.26 g/mol. Its IUPAC name is 1-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-2-yloxy thiohypoiodite.

Molecular Properties

Compound Name1-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-2-yloxy thiohypoiodite
PubChem CID144662413
Molecular FormulaC13H14IN5O2S
Molecular Weight431.26 g/mol
Exact Mass430.99
IUPAC Name1-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-2-yloxy thiohypoiodite
SMILESCOc1cccc2c1nc(N)n1nc(CC(C)OSI)nc21
InChIInChI=1S/C13H14IN5O2S/c1-7(21-22-14)6-10-16-12-8-4-3-5-9(20-2)11(8)17-13(15)19(12)18-10/h3-5,7H,6H2,1-2H3,(H2,15,17)
InChIKeyLXVSHKZHOKYYDJ-UHFFFAOYSA-N
XLogP2.81
TPSA87.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.26
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-2-yloxy thiohypoiodite?
The IUPAC name of 1-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-2-yloxy thiohypoiodite (CID 144662413) is 1-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-2-yloxy thiohypoiodite.
What is the SMILES notation for 1-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-2-yloxy thiohypoiodite?
The canonical SMILES for 1-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-2-yloxy thiohypoiodite is COc1cccc2c1nc(N)n1nc(CC(C)OSI)nc21.
What is the InChIKey of 1-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-2-yloxy thiohypoiodite?
The InChIKey is LXVSHKZHOKYYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN5O2S/c1-7(21-22-14)6-10-16-12-8-4-3-5-9(20-2)11(8)17-13(15)19(12)18-10/h3-5,7H,6H2,1-2H3,(H2,15,17).
What are the key properties of 1-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-2-yloxy thiohypoiodite?
1-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-2-yloxy thiohypoiodite has a molecular weight of 431.26 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-2-yloxy thiohypoiodite is sourced from PubChem (CID 144662413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).