2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one

C10H8N4OS — CID 115371955

IUPAC2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1nc(=O)[nH]n1-c1nc2ccccc2s1
InChIInChI=1S/C10H8N4OS/c1-6-11-9(15)13-14(6)10-12-7-4-2-3-5-8(7)16-10/h2-5H,1H3,(H,13,15)
InChIKeyRSUYXNIYOHFWPK-UHFFFAOYSA-N
MW232.27 g/mol
LogP1.48
Rot. Bonds1

About 2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one

2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 115371955) has the molecular formula C10H8N4OS and a molecular weight of 232.27 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID115371955
Molecular FormulaC10H8N4OS
Molecular Weight232.27 g/mol
Exact Mass232.04
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1nc(=O)[nH]n1-c1nc2ccccc2s1
InChIInChI=1S/C10H8N4OS/c1-6-11-9(15)13-14(6)10-12-7-4-2-3-5-8(7)16-10/h2-5H,1H3,(H,13,15)
InChIKeyRSUYXNIYOHFWPK-UHFFFAOYSA-N
XLogP1.48
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 3130488
2-(1,3-benzothiazol-2-yl)-8-methyl-1H-pyrazolo[4,3-c]quinolin-3-one
CID 52916658
1-(1,3-benzothiazol-2-yl)-4-naphthalen-1-yl-1,2,4-triazolidine-3,5-dione
CID 10451143
2-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-one
CID 66022565
(5Z)-2-(1,3-benzothiazol-2-yl)-5-benzylidene-4-(dimethylaminomethylidene)pyrazolidin-3-one
CID 123515618
2-(2-methylbenzimidazol-1-yl)-1,3-benzothiazole
CID 79753561
2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one
CID 17121587
2-(1,3-benzothiazol-2-yl)-4-methanimidoyl-5-(4-methylphenyl)-1H-pyrazol-3-one
CID 137214947
2-(1,3-benzothiazol-2-yl)-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 950249
2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135644485
2-(2-methyl-4,5-dihydroimidazol-1-yl)-1,3-benzothiazole
CID 15176220
2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 6925830

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one (CID 115371955) is 2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one is Cc1nc(=O)[nH]n1-c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is RSUYXNIYOHFWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4OS/c1-6-11-9(15)13-14(6)10-12-7-4-2-3-5-8(7)16-10/h2-5H,1H3,(H,13,15).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one?
2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 232.27 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 115371955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).