2-(benzotriazol-1-yl)chromene-4-thione

C15H9N3OS — CID 57152969

IUPAC2-(benzotriazol-1-yl)chromene-4-thione
SMILESS=c1cc(-n2nnc3ccccc32)oc2ccccc12
InChIInChI=1S/C15H9N3OS/c20-14-9-15(19-13-8-4-1-5-10(13)14)18-12-7-3-2-6-11(12)16-17-18/h1-9H
InChIKeySATNUYNFUPRMFJ-UHFFFAOYSA-N
MW279.32 g/mol
LogP3.90
Rot. Bonds1

About 2-(benzotriazol-1-yl)chromene-4-thione

2-(benzotriazol-1-yl)chromene-4-thione (PubChem CID 57152969) has the molecular formula C15H9N3OS and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)chromene-4-thione.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)chromene-4-thione
PubChem CID57152969
Molecular FormulaC15H9N3OS
Molecular Weight279.32 g/mol
Exact Mass279.05
IUPAC Name2-(benzotriazol-1-yl)chromene-4-thione
SMILESS=c1cc(-n2nnc3ccccc32)oc2ccccc12
InChIInChI=1S/C15H9N3OS/c20-14-9-15(19-13-8-4-1-5-10(13)14)18-12-7-3-2-6-11(12)16-17-18/h1-9H
InChIKeySATNUYNFUPRMFJ-UHFFFAOYSA-N
XLogP3.90
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(benzotriazol-1-yl)chromene-4-thione?
The IUPAC name of 2-(benzotriazol-1-yl)chromene-4-thione (CID 57152969) is 2-(benzotriazol-1-yl)chromene-4-thione.
What is the SMILES notation for 2-(benzotriazol-1-yl)chromene-4-thione?
The canonical SMILES for 2-(benzotriazol-1-yl)chromene-4-thione is S=c1cc(-n2nnc3ccccc32)oc2ccccc12.
What is the InChIKey of 2-(benzotriazol-1-yl)chromene-4-thione?
The InChIKey is SATNUYNFUPRMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3OS/c20-14-9-15(19-13-8-4-1-5-10(13)14)18-12-7-3-2-6-11(12)16-17-18/h1-9H.
What are the key properties of 2-(benzotriazol-1-yl)chromene-4-thione?
2-(benzotriazol-1-yl)chromene-4-thione has a molecular weight of 279.32 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)chromene-4-thione is sourced from PubChem (CID 57152969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).