4-chloro-7-nitro-[1]benzothiolo[3,2-d]triazine

C9H3ClN4O2S — CID 152778791

IUPAC4-chloro-7-nitro-[1]benzothiolo[3,2-d]triazine
SMILESO=[N+]([O-])c1ccc2c(c1)sc1c(Cl)nnnc12
InChIInChI=1S/C9H3ClN4O2S/c10-9-8-7(11-13-12-9)5-2-1-4(14(15)16)3-6(5)17-8/h1-3H
InChIKeyBEZMMSWUIXSHMI-UHFFFAOYSA-N
MW266.67 g/mol
LogP2.80
Rot. Bonds1

About 4-chloro-7-nitro-[1]benzothiolo[3,2-d]triazine

4-chloro-7-nitro-[1]benzothiolo[3,2-d]triazine (PubChem CID 152778791) has the molecular formula C9H3ClN4O2S and a molecular weight of 266.67 g/mol. Its IUPAC name is 4-chloro-7-nitro-[1]benzothiolo[3,2-d]triazine.

Molecular Properties

Compound Name4-chloro-7-nitro-[1]benzothiolo[3,2-d]triazine
PubChem CID152778791
Molecular FormulaC9H3ClN4O2S
Molecular Weight266.67 g/mol
Exact Mass265.97
IUPAC Name4-chloro-7-nitro-[1]benzothiolo[3,2-d]triazine
SMILESO=[N+]([O-])c1ccc2c(c1)sc1c(Cl)nnnc12
InChIInChI=1S/C9H3ClN4O2S/c10-9-8-7(11-13-12-9)5-2-1-4(14(15)16)3-6(5)17-8/h1-3H
InChIKeyBEZMMSWUIXSHMI-UHFFFAOYSA-N
XLogP2.80
TPSA81.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.67
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-iodo-6-nitro-1-benzothiophene
CID 130884305
1,4-dichloro-6-nitrophthalazine
CID 10800302
3-chloro-9-nitro-[1]benzothiolo[2,3-b]quinoxaline
CID 10543399
6-nitro-1-benzothiophene-2,3-diol
CID 130883313
3-fluoro-7-nitrodibenzothiophene
CID 54152265
2-bromo-6-nitro-1-benzothiophen-3-ol
CID 130826530
2-amino-6-nitro-1-benzothiophene-3-carbonitrile
CID 14122311
7-nitrodibenzothiophen-1-ol
CID 67370482
2,4-dichloro-7-nitroquinazoline
CID 12703362
3,7-dinitro-1-(trifluoromethyl)dibenzothiophene
CID 23068158
2-chloro-5-nitro-1-benzothiophen-3-ol
CID 130955841
3-chloro-N-cyclopropyl-6-nitro-1-benzothiophene-2-carboxamide
CID 831416

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-nitro-[1]benzothiolo[3,2-d]triazine?
The IUPAC name of 4-chloro-7-nitro-[1]benzothiolo[3,2-d]triazine (CID 152778791) is 4-chloro-7-nitro-[1]benzothiolo[3,2-d]triazine.
What is the SMILES notation for 4-chloro-7-nitro-[1]benzothiolo[3,2-d]triazine?
The canonical SMILES for 4-chloro-7-nitro-[1]benzothiolo[3,2-d]triazine is O=[N+]([O-])c1ccc2c(c1)sc1c(Cl)nnnc12.
What is the InChIKey of 4-chloro-7-nitro-[1]benzothiolo[3,2-d]triazine?
The InChIKey is BEZMMSWUIXSHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClN4O2S/c10-9-8-7(11-13-12-9)5-2-1-4(14(15)16)3-6(5)17-8/h1-3H.
What are the key properties of 4-chloro-7-nitro-[1]benzothiolo[3,2-d]triazine?
4-chloro-7-nitro-[1]benzothiolo[3,2-d]triazine has a molecular weight of 266.67 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-nitro-[1]benzothiolo[3,2-d]triazine is sourced from PubChem (CID 152778791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).