2-[[1-(2-methylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole

C17H14N4S2 — CID 57382661

IUPAC2-[[1-(2-methylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
SMILESCc1ccccc1-n1cc(CSc2nc3ccccc3s2)nn1
InChIInChI=1S/C17H14N4S2/c1-12-6-2-4-8-15(12)21-10-13(19-20-21)11-22-17-18-14-7-3-5-9-16(14)23-17/h2-10H,11H2,1H3
InChIKeyZPFXQILOJLTRIE-UHFFFAOYSA-N
MW338.46 g/mol
LogP4.48
Rot. Bonds4

About 2-[[1-(2-methylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole

2-[[1-(2-methylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole (PubChem CID 57382661) has the molecular formula C17H14N4S2 and a molecular weight of 338.46 g/mol. Its IUPAC name is 2-[[1-(2-methylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[1-(2-methylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
PubChem CID57382661
Molecular FormulaC17H14N4S2
Molecular Weight338.46 g/mol
Exact Mass338.07
IUPAC Name2-[[1-(2-methylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
SMILESCc1ccccc1-n1cc(CSc2nc3ccccc3s2)nn1
InChIInChI=1S/C17H14N4S2/c1-12-6-2-4-8-15(12)21-10-13(19-20-21)11-22-17-18-14-7-3-5-9-16(14)23-17/h2-10H,11H2,1H3
InChIKeyZPFXQILOJLTRIE-UHFFFAOYSA-N
XLogP4.48
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[[1-(2-methylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole (CID 57382661) is 2-[[1-(2-methylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[1-(2-methylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[1-(2-methylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole is Cc1ccccc1-n1cc(CSc2nc3ccccc3s2)nn1.
What is the InChIKey of 2-[[1-(2-methylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The InChIKey is ZPFXQILOJLTRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4S2/c1-12-6-2-4-8-15(12)21-10-13(19-20-21)11-22-17-18-14-7-3-5-9-16(14)23-17/h2-10H,11H2,1H3.
What are the key properties of 2-[[1-(2-methylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
2-[[1-(2-methylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole has a molecular weight of 338.46 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 57382661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).