7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]triazin-4-one

C10H11N3OS — CID 2792869

IUPAC7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]triazin-4-one
SMILESCC1CCc2c(sc3nn[nH]c(=O)c23)C1
InChIInChI=1S/C10H11N3OS/c1-5-2-3-6-7(4-5)15-10-8(6)9(14)11-13-12-10/h5H,2-4H2,1H3,(H,11,12,14)
InChIKeyVYAIMKYQYSEKME-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.50
Rot. Bonds

About 7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]triazin-4-one

7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]triazin-4-one (PubChem CID 2792869) has the molecular formula C10H11N3OS and a molecular weight of 221.28 g/mol. Its IUPAC name is 7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]triazin-4-one.

Molecular Properties

Compound Name7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]triazin-4-one
PubChem CID2792869
Molecular FormulaC10H11N3OS
Molecular Weight221.28 g/mol
Exact Mass221.06
IUPAC Name7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]triazin-4-one
SMILESCC1CCc2c(sc3nn[nH]c(=O)c23)C1
InChIInChI=1S/C10H11N3OS/c1-5-2-3-6-7(4-5)15-10-8(6)9(14)11-13-12-10/h5H,2-4H2,1H3,(H,11,12,14)
InChIKeyVYAIMKYQYSEKME-UHFFFAOYSA-N
XLogP1.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 290223
8-Thia-4,5,6-triazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5-trien-3-one
CID 718273
2-Amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 616673
2-Amino-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2862027
2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2852749
3-Methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 937062
2-Amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2861874
2-Amino-4,5,6,7-tetrahydro-6-propylbenzo(b)thiophene-3-carboxamide
CID 2887357
Benzothieno(2,3-d)pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-3-amino-2,7-dimethyl-
CID 3078207
7-methyl-3-propyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-4(3H)-one
CID 3241784
1-(2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)ethan-1-one
CID 12394684
3-ethyl-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-4(3H)-one
CID 2944829

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]triazin-4-one?
The IUPAC name of 7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]triazin-4-one (CID 2792869) is 7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]triazin-4-one.
What is the SMILES notation for 7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]triazin-4-one?
The canonical SMILES for 7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]triazin-4-one is CC1CCc2c(sc3nn[nH]c(=O)c23)C1.
What is the InChIKey of 7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]triazin-4-one?
The InChIKey is VYAIMKYQYSEKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-5-2-3-6-7(4-5)15-10-8(6)9(14)11-13-12-10/h5H,2-4H2,1H3,(H,11,12,14).
What are the key properties of 7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]triazin-4-one?
7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]triazin-4-one has a molecular weight of 221.28 g/mol, XLogP of 1.50, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]triazin-4-one is sourced from PubChem (CID 2792869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).