5-anthracen-9-yl-3-methylsulfanyl-1,2,4-triazine

C18H13N3S — CID 3053059

IUPAC5-anthracen-9-yl-3-methylsulfanyl-1,2,4-triazine
SMILESCSc1nncc(-c2c3ccccc3cc3ccccc23)n1
InChIInChI=1S/C18H13N3S/c1-22-18-20-16(11-19-21-18)17-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)17/h2-11H,1H3
InChIKeyBOIYBLKAVZWGKM-UHFFFAOYSA-N
MW303.39 g/mol
LogP4.57
Rot. Bonds2

About 5-anthracen-9-yl-3-methylsulfanyl-1,2,4-triazine

5-anthracen-9-yl-3-methylsulfanyl-1,2,4-triazine (PubChem CID 3053059) has the molecular formula C18H13N3S and a molecular weight of 303.39 g/mol. Its IUPAC name is 5-anthracen-9-yl-3-methylsulfanyl-1,2,4-triazine.

Molecular Properties

Compound Name5-anthracen-9-yl-3-methylsulfanyl-1,2,4-triazine
PubChem CID3053059
Molecular FormulaC18H13N3S
Molecular Weight303.39 g/mol
Exact Mass303.08
IUPAC Name5-anthracen-9-yl-3-methylsulfanyl-1,2,4-triazine
SMILESCSc1nncc(-c2c3ccccc3cc3ccccc23)n1
InChIInChI=1S/C18H13N3S/c1-22-18-20-16(11-19-21-18)17-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)17/h2-11H,1H3
InChIKeyBOIYBLKAVZWGKM-UHFFFAOYSA-N
XLogP4.57
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-anthracen-9-yl-3-methylsulfanyl-1,2,4-triazine?
The IUPAC name of 5-anthracen-9-yl-3-methylsulfanyl-1,2,4-triazine (CID 3053059) is 5-anthracen-9-yl-3-methylsulfanyl-1,2,4-triazine.
What is the SMILES notation for 5-anthracen-9-yl-3-methylsulfanyl-1,2,4-triazine?
The canonical SMILES for 5-anthracen-9-yl-3-methylsulfanyl-1,2,4-triazine is CSc1nncc(-c2c3ccccc3cc3ccccc23)n1.
What is the InChIKey of 5-anthracen-9-yl-3-methylsulfanyl-1,2,4-triazine?
The InChIKey is BOIYBLKAVZWGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3S/c1-22-18-20-16(11-19-21-18)17-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)17/h2-11H,1H3.
What are the key properties of 5-anthracen-9-yl-3-methylsulfanyl-1,2,4-triazine?
5-anthracen-9-yl-3-methylsulfanyl-1,2,4-triazine has a molecular weight of 303.39 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anthracen-9-yl-3-methylsulfanyl-1,2,4-triazine is sourced from PubChem (CID 3053059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).