7-[(1-phenyltriazol-4-yl)methoxy]chromene-2-thione

C18H13N3O2S — CID 86719933

IUPAC7-[(1-phenyltriazol-4-yl)methoxy]chromene-2-thione
SMILESS=c1ccc2ccc(OCc3cn(-c4ccccc4)nn3)cc2o1
InChIInChI=1S/C18H13N3O2S/c24-18-9-7-13-6-8-16(10-17(13)23-18)22-12-14-11-21(20-19-14)15-4-2-1-3-5-15/h1-11H,12H2
InChIKeyZYZOYAFWDNUIHL-UHFFFAOYSA-N
MW335.39 g/mol
LogP4.32
Rot. Bonds4

About 7-[(1-phenyltriazol-4-yl)methoxy]chromene-2-thione

7-[(1-phenyltriazol-4-yl)methoxy]chromene-2-thione (PubChem CID 86719933) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 7-[(1-phenyltriazol-4-yl)methoxy]chromene-2-thione.

Molecular Properties

Compound Name7-[(1-phenyltriazol-4-yl)methoxy]chromene-2-thione
PubChem CID86719933
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name7-[(1-phenyltriazol-4-yl)methoxy]chromene-2-thione
SMILESS=c1ccc2ccc(OCc3cn(-c4ccccc4)nn3)cc2o1
InChIInChI=1S/C18H13N3O2S/c24-18-9-7-13-6-8-16(10-17(13)23-18)22-12-14-11-21(20-19-14)15-4-2-1-3-5-15/h1-11H,12H2
InChIKeyZYZOYAFWDNUIHL-UHFFFAOYSA-N
XLogP4.32
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 7-[(1-phenyltriazol-4-yl)methoxy]chromene-2-thione?
The IUPAC name of 7-[(1-phenyltriazol-4-yl)methoxy]chromene-2-thione (CID 86719933) is 7-[(1-phenyltriazol-4-yl)methoxy]chromene-2-thione.
What is the SMILES notation for 7-[(1-phenyltriazol-4-yl)methoxy]chromene-2-thione?
The canonical SMILES for 7-[(1-phenyltriazol-4-yl)methoxy]chromene-2-thione is S=c1ccc2ccc(OCc3cn(-c4ccccc4)nn3)cc2o1.
What is the InChIKey of 7-[(1-phenyltriazol-4-yl)methoxy]chromene-2-thione?
The InChIKey is ZYZOYAFWDNUIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S/c24-18-9-7-13-6-8-16(10-17(13)23-18)22-12-14-11-21(20-19-14)15-4-2-1-3-5-15/h1-11H,12H2.
What are the key properties of 7-[(1-phenyltriazol-4-yl)methoxy]chromene-2-thione?
7-[(1-phenyltriazol-4-yl)methoxy]chromene-2-thione has a molecular weight of 335.39 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-phenyltriazol-4-yl)methoxy]chromene-2-thione is sourced from PubChem (CID 86719933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).