1-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

C16H13N3S2 — CID 897671

IUPAC1-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESCc1ccccc1CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C16H13N3S2/c1-11-6-2-3-7-12(11)10-20-15-17-18-16-19(15)13-8-4-5-9-14(13)21-16/h2-9H,10H2,1H3
InChIKeyIGDVIQSNEORZED-UHFFFAOYSA-N
MW311.44 g/mol
LogP4.54
Rot. Bonds3

About 1-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

1-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (PubChem CID 897671) has the molecular formula C16H13N3S2 and a molecular weight of 311.44 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.

Molecular Properties

Compound Name1-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
PubChem CID897671
Molecular FormulaC16H13N3S2
Molecular Weight311.44 g/mol
Exact Mass311.06
IUPAC Name1-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESCc1ccccc1CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C16H13N3S2/c1-11-6-2-3-7-12(11)10-20-15-17-18-16-19(15)13-8-4-5-9-14(13)21-16/h2-9H,10H2,1H3
InChIKeyIGDVIQSNEORZED-UHFFFAOYSA-N
XLogP4.54
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.44
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The IUPAC name of 1-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (CID 897671) is 1-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.
What is the SMILES notation for 1-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The canonical SMILES for 1-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is Cc1ccccc1CSc1nnc2sc3ccccc3n12.
What is the InChIKey of 1-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The InChIKey is IGDVIQSNEORZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3S2/c1-11-6-2-3-7-12(11)10-20-15-17-18-16-19(15)13-8-4-5-9-14(13)21-16/h2-9H,10H2,1H3.
What are the key properties of 1-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
1-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole has a molecular weight of 311.44 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is sourced from PubChem (CID 897671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).