3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one

C12H11N5OS2 — CID 43250412

IUPAC3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCc1nc(N)sc1SCn1nnc2ccccc2c1=O
InChIInChI=1S/C12H11N5OS2/c1-7-11(20-12(13)14-7)19-6-17-10(18)8-4-2-3-5-9(8)15-16-17/h2-5H,6H2,1H3,(H2,13,14)
InChIKeyXLFZSMSEXZPIFS-UHFFFAOYSA-N
MW305.39 g/mol
LogP1.89
Rot. Bonds3

About 3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 43250412) has the molecular formula C12H11N5OS2 and a molecular weight of 305.39 g/mol. Its IUPAC name is 3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID43250412
Molecular FormulaC12H11N5OS2
Molecular Weight305.39 g/mol
Exact Mass305.04
IUPAC Name3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCc1nc(N)sc1SCn1nnc2ccccc2c1=O
InChIInChI=1S/C12H11N5OS2/c1-7-11(20-12(13)14-7)19-6-17-10(18)8-4-2-3-5-9(8)15-16-17/h2-5H,6H2,1H3,(H2,13,14)
InChIKeyXLFZSMSEXZPIFS-UHFFFAOYSA-N
XLogP1.89
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one with MolForge

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Related Compounds

3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2661385
3-[(2-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 62000335
3-[(4-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 47262856
5-acetyl-6-methyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyridine-3-carbonitrile
CID 18171826
3-[[4-(methylamino)quinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 43027757
3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one
CID 2128690
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2089374
3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 7994494
3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2613181
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide
CID 43250337
3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 4797724

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 43250412) is 3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is Cc1nc(N)sc1SCn1nnc2ccccc2c1=O.
What is the InChIKey of 3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is XLFZSMSEXZPIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS2/c1-7-11(20-12(13)14-7)19-6-17-10(18)8-4-2-3-5-9(8)15-16-17/h2-5H,6H2,1H3,(H2,13,14).
What are the key properties of 3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 305.39 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 43250412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).