3-chloro-4-nitro-N-(thiatriazol-5-yl)benzamide

C8H4ClN5O3S — CID 114912099

IUPAC3-chloro-4-nitro-N-(thiatriazol-5-yl)benzamide
SMILESO=C(Nc1nnns1)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C8H4ClN5O3S/c9-5-3-4(1-2-6(5)14(16)17)7(15)10-8-11-12-13-18-8/h1-3H,(H,10,11,13,15)
InChIKeyYLPRRTASBVDCQS-UHFFFAOYSA-N
MW285.67 g/mol
LogP1.75
Rot. Bonds3

About 3-chloro-4-nitro-N-(thiatriazol-5-yl)benzamide

3-chloro-4-nitro-N-(thiatriazol-5-yl)benzamide (PubChem CID 114912099) has the molecular formula C8H4ClN5O3S and a molecular weight of 285.67 g/mol. Its IUPAC name is 3-chloro-4-nitro-N-(thiatriazol-5-yl)benzamide.

Molecular Properties

Compound Name3-chloro-4-nitro-N-(thiatriazol-5-yl)benzamide
PubChem CID114912099
Molecular FormulaC8H4ClN5O3S
Molecular Weight285.67 g/mol
Exact Mass284.97
IUPAC Name3-chloro-4-nitro-N-(thiatriazol-5-yl)benzamide
SMILESO=C(Nc1nnns1)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C8H4ClN5O3S/c9-5-3-4(1-2-6(5)14(16)17)7(15)10-8-11-12-13-18-8/h1-3H,(H,10,11,13,15)
InChIKeyYLPRRTASBVDCQS-UHFFFAOYSA-N
XLogP1.75
TPSA110.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.67
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-4-iodo-N-(thiatriazol-5-yl)benzamide
CID 103222246
4-bromo-3-chloro-N-(thiatriazol-5-yl)benzamide
CID 114912794
4-nitro-N-(thiatriazol-5-yl)benzamide
CID 19114267
4-nitro-3-(propylamino)-N-(thiatriazol-5-yl)benzamide
CID 114914364
3-chloro-4-(ethylamino)-5-nitro-N-(thiatriazol-5-yl)benzamide
CID 114914328
3-chloro-N-(1-methyltetrazol-5-yl)-4-nitrobenzamide
CID 4510830
3-chloro-4-nitro-N-pyrazin-2-ylbenzamide
CID 82781781
3-chloro-4-nitro-N-(5-nitro-2-pyridinyl)benzamide
CID 11834512
3-chloro-N-(6-methyl-2-pyridinyl)-4-nitrobenzamide
CID 82780242
3-chloro-N-(2,6-difluorophenyl)-4-nitrobenzamide
CID 82775247
3-chloro-N-(2-chloro-3-pyridinyl)-4-nitrobenzamide
CID 821596
3-chloro-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzamide
CID 82778769

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-nitro-N-(thiatriazol-5-yl)benzamide?
The IUPAC name of 3-chloro-4-nitro-N-(thiatriazol-5-yl)benzamide (CID 114912099) is 3-chloro-4-nitro-N-(thiatriazol-5-yl)benzamide.
What is the SMILES notation for 3-chloro-4-nitro-N-(thiatriazol-5-yl)benzamide?
The canonical SMILES for 3-chloro-4-nitro-N-(thiatriazol-5-yl)benzamide is O=C(Nc1nnns1)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-4-nitro-N-(thiatriazol-5-yl)benzamide?
The InChIKey is YLPRRTASBVDCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClN5O3S/c9-5-3-4(1-2-6(5)14(16)17)7(15)10-8-11-12-13-18-8/h1-3H,(H,10,11,13,15).
What are the key properties of 3-chloro-4-nitro-N-(thiatriazol-5-yl)benzamide?
3-chloro-4-nitro-N-(thiatriazol-5-yl)benzamide has a molecular weight of 285.67 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-nitro-N-(thiatriazol-5-yl)benzamide is sourced from PubChem (CID 114912099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).