2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole

C11H10N4S2 — CID 18778666

IUPAC2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole
SMILESCCc1ncn(Sc2nc3ccccc3s2)n1
InChIInChI=1S/C11H10N4S2/c1-2-10-12-7-15(14-10)17-11-13-8-5-3-4-6-9(8)16-11/h3-7H,2H2,1H3
InChIKeyJQAHUJLQBHIZBU-UHFFFAOYSA-N
MW262.36 g/mol
LogP3.01
Rot. Bonds3

About 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole

2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole (PubChem CID 18778666) has the molecular formula C11H10N4S2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole
PubChem CID18778666
Molecular FormulaC11H10N4S2
Molecular Weight262.36 g/mol
Exact Mass262.03
IUPAC Name2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole
SMILESCCc1ncn(Sc2nc3ccccc3s2)n1
InChIInChI=1S/C11H10N4S2/c1-2-10-12-7-15(14-10)17-11-13-8-5-3-4-6-9(8)16-11/h3-7H,2H2,1H3
InChIKeyJQAHUJLQBHIZBU-UHFFFAOYSA-N
XLogP3.01
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
4-(1,3-benzothiazol-2-ylsulfanyl)-1,4-oxazine
CID 101007756
2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole
CID 118036989
6-(1,3-benzothiazol-2-ylsulfanyl)-2-ethyl-N-methylpyrimidin-4-amine
CID 80937180
N-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine
CID 21441515
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
N-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine
CID 21196958
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 59439351
4-(1,3-benzothiazol-2-ylsulfanyl)morpholine;sulfane
CID 163844659
3-(1,3-benzothiazol-2-ylsulfanyl)pentan-1-amine
CID 43530092
2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole
CID 18349410
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole (CID 18778666) is 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole is CCc1ncn(Sc2nc3ccccc3s2)n1.
What is the InChIKey of 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole?
The InChIKey is JQAHUJLQBHIZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4S2/c1-2-10-12-7-15(14-10)17-11-13-8-5-3-4-6-9(8)16-11/h3-7H,2H2,1H3.
What are the key properties of 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole?
2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole has a molecular weight of 262.36 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 18778666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).