[1,2,5]thiadiazolo[3,4-c]azepin-4-one

C6H3N3OS — CID 172806104

IUPAC[1,2,5]thiadiazolo[3,4-c]azepin-4-one
SMILESO=c1ncccc2nsnc12
InChIInChI=1S/C6H3N3OS/c10-6-5-4(8-11-9-5)2-1-3-7-6/h1-3H
InChIKeyRNNAAOZDXVYXRL-UHFFFAOYSA-N
MW165.18 g/mol
LogP0.45
Rot. Bonds

About [1,2,5]thiadiazolo[3,4-c]azepin-4-one

[1,2,5]thiadiazolo[3,4-c]azepin-4-one (PubChem CID 172806104) has the molecular formula C6H3N3OS and a molecular weight of 165.18 g/mol. Its IUPAC name is [1,2,5]thiadiazolo[3,4-c]azepin-4-one.

Molecular Properties

Compound Name[1,2,5]thiadiazolo[3,4-c]azepin-4-one
PubChem CID172806104
Molecular FormulaC6H3N3OS
Molecular Weight165.18 g/mol
Exact Mass165.00
IUPAC Name[1,2,5]thiadiazolo[3,4-c]azepin-4-one
SMILESO=c1ncccc2nsnc12
InChIInChI=1S/C6H3N3OS/c10-6-5-4(8-11-9-5)2-1-3-7-6/h1-3H
InChIKeyRNNAAOZDXVYXRL-UHFFFAOYSA-N
XLogP0.45
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.18
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-2,1,3-benzothiadiazole
CID 121191286
[1,2,5]thiadiazolo[3,4-f][1,10]phenanthroline
CID 56941578
19-thia-6,9,15,18,20,25-hexazahexacyclo[12.11.0.02,7.08,13.016,24.017,21]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17,20,22-dodecaene
CID 24882707
2,1,3-benzothiadiazol-4-amine;methane
CID 142242922
sodium 2,1,3-benzothiadiazole-4-sulfonate
CID 70700530
4-(2-methylpropyl)-2,1,3-benzothiadiazole
CID 23566522
4-ethynyl-2,1,3-benzothiadiazole
CID 59560500
2,1,3-benzothiadiazol-4-ylmethanethiol
CID 3063273
N-oxo-2,1,3-benzothiadiazole-4-carboxamide
CID 134287124
2-amino-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 110470032
N-[(3-propan-2-ylimidazo[4,5-b]pyridin-2-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 53010980
iridium(3+);1,5-naphthyridine
CID 175728214

Frequently Asked Questions

What is the IUPAC name of [1,2,5]thiadiazolo[3,4-c]azepin-4-one?
The IUPAC name of [1,2,5]thiadiazolo[3,4-c]azepin-4-one (CID 172806104) is [1,2,5]thiadiazolo[3,4-c]azepin-4-one.
What is the SMILES notation for [1,2,5]thiadiazolo[3,4-c]azepin-4-one?
The canonical SMILES for [1,2,5]thiadiazolo[3,4-c]azepin-4-one is O=c1ncccc2nsnc12.
What is the InChIKey of [1,2,5]thiadiazolo[3,4-c]azepin-4-one?
The InChIKey is RNNAAOZDXVYXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3OS/c10-6-5-4(8-11-9-5)2-1-3-7-6/h1-3H.
What are the key properties of [1,2,5]thiadiazolo[3,4-c]azepin-4-one?
[1,2,5]thiadiazolo[3,4-c]azepin-4-one has a molecular weight of 165.18 g/mol, XLogP of 0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2,5]thiadiazolo[3,4-c]azepin-4-one is sourced from PubChem (CID 172806104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).