2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole

C18H16N4S2 — CID 2618292

IUPAC2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
SMILESCCn1c(SCc2nc3ccccc3s2)nnc1-c1ccccc1
InChIInChI=1S/C18H16N4S2/c1-2-22-17(13-8-4-3-5-9-13)20-21-18(22)23-12-16-19-14-10-6-7-11-15(14)24-16/h3-11H,2,12H2,1H3
InChIKeyXNUXHWHEFAEUNK-UHFFFAOYSA-N
MW352.49 g/mol
LogP4.87
Rot. Bonds5

About 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole (PubChem CID 2618292) has the molecular formula C18H16N4S2 and a molecular weight of 352.49 g/mol. Its IUPAC name is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
PubChem CID2618292
Molecular FormulaC18H16N4S2
Molecular Weight352.49 g/mol
Exact Mass352.08
IUPAC Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
SMILESCCn1c(SCc2nc3ccccc3s2)nnc1-c1ccccc1
InChIInChI=1S/C18H16N4S2/c1-2-22-17(13-8-4-3-5-9-13)20-21-18(22)23-12-16-19-14-10-6-7-11-15(14)24-16/h3-11H,2,12H2,1H3
InChIKeyXNUXHWHEFAEUNK-UHFFFAOYSA-N
XLogP4.87
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole?
The IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole (CID 2618292) is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole is CCn1c(SCc2nc3ccccc3s2)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole?
The InChIKey is XNUXHWHEFAEUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S2/c1-2-22-17(13-8-4-3-5-9-13)20-21-18(22)23-12-16-19-14-10-6-7-11-15(14)24-16/h3-11H,2,12H2,1H3.
What are the key properties of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole?
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole has a molecular weight of 352.49 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole is sourced from PubChem (CID 2618292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).