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

C13H17N3OS — CID 3241784

IUPAC7-methyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
SMILESCCCn1nnc2sc3c(c2c1=O)CCC(C)C3
InChIInChI=1S/C13H17N3OS/c1-3-6-16-13(17)11-9-5-4-8(2)7-10(9)18-12(11)14-15-16/h8H,3-7H2,1-2H3
InChIKeyVFQDYQXXGDFZMV-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.39
Rot. Bonds2

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

7-methyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one (PubChem CID 3241784) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 7-methyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one.

Molecular Properties

Compound Name7-methyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
PubChem CID3241784
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name7-methyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
SMILESCCCn1nnc2sc3c(c2c1=O)CCC(C)C3
InChIInChI=1S/C13H17N3OS/c1-3-6-16-13(17)11-9-5-4-8(2)7-10(9)18-12(11)14-15-16/h8H,3-7H2,1-2H3
InChIKeyVFQDYQXXGDFZMV-UHFFFAOYSA-N
XLogP2.39
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-N-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2063322
2-Amino-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2862027
5,6,7,8-Tetrahydro-7-methyl(1)benzothieno(2,3-d)pyrimidin-4(1H)-one
CID 2790041
2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2852749
3-(2-hydroxyethyl)-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 2793577
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-benzyl-5,6,7,8-tetrahydrobenzo[b]thiopheno[2,3-d]1,2,3-triazin-4-on e
CID 4691084

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The IUPAC name of 7-methyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one (CID 3241784) is 7-methyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one.
What is the SMILES notation for 7-methyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The canonical SMILES for 7-methyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one is CCCn1nnc2sc3c(c2c1=O)CCC(C)C3.
What is the InChIKey of 7-methyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The InChIKey is VFQDYQXXGDFZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-3-6-16-13(17)11-9-5-4-8(2)7-10(9)18-12(11)14-15-16/h8H,3-7H2,1-2H3.
What are the key properties of 7-methyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
7-methyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one has a molecular weight of 263.37 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one is sourced from PubChem (CID 3241784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).