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

C10H9ClN6O3S — CID 114914328

IUPAC3-chloro-4-(ethylamino)-5-nitro-N-(thiatriazol-5-yl)benzamide
SMILESCCNc1c(Cl)cc(C(=O)Nc2nnns2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9ClN6O3S/c1-2-12-8-6(11)3-5(4-7(8)17(19)20)9(18)13-10-14-15-16-21-10/h3-4,12H,2H2,1H3,(H,13,14,16,18)
InChIKeyFMCFFAAUYUEHKS-UHFFFAOYSA-N
MW328.74 g/mol
LogP2.18
Rot. Bonds5

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

3-chloro-4-(ethylamino)-5-nitro-N-(thiatriazol-5-yl)benzamide (PubChem CID 114914328) has the molecular formula C10H9ClN6O3S and a molecular weight of 328.74 g/mol. Its IUPAC name is 3-chloro-4-(ethylamino)-5-nitro-N-(thiatriazol-5-yl)benzamide.

Molecular Properties

Compound Name3-chloro-4-(ethylamino)-5-nitro-N-(thiatriazol-5-yl)benzamide
PubChem CID114914328
Molecular FormulaC10H9ClN6O3S
Molecular Weight328.74 g/mol
Exact Mass328.01
IUPAC Name3-chloro-4-(ethylamino)-5-nitro-N-(thiatriazol-5-yl)benzamide
SMILESCCNc1c(Cl)cc(C(=O)Nc2nnns2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9ClN6O3S/c1-2-12-8-6(11)3-5(4-7(8)17(19)20)9(18)13-10-14-15-16-21-10/h3-4,12H,2H2,1H3,(H,13,14,16,18)
InChIKeyFMCFFAAUYUEHKS-UHFFFAOYSA-N
XLogP2.18
TPSA122.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.74
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(ethylamino)-5-nitro-N-(thiadiazol-5-yl)benzamide
CID 114914194
3-chloro-4-nitro-N-(thiatriazol-5-yl)benzamide
CID 114912099
3-chloro-4-(ethylamino)-5-nitro-N-pentan-3-ylbenzamide
CID 62171484
4-nitro-3-(propylamino)-N-(thiatriazol-5-yl)benzamide
CID 114914364
3-chloro-4-(ethylamino)-5-nitro-N-pentylbenzamide
CID 62185228
3-chloro-4-(methylamino)-5-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 62173212
4-nitro-N-(thiatriazol-5-yl)benzamide
CID 19114267
3-chloro-4-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 62165491
3-chloro-5-nitro-4-(propylamino)benzamide
CID 62167214
N-(2-amino-2-oxoethyl)-3-chloro-5-nitro-4-(propylamino)benzamide
CID 62172404
3-chloro-5-nitro-N-propan-2-yl-4-(propylamino)benzamide
CID 62170942
4-bromo-3-chloro-N-(thiatriazol-5-yl)benzamide
CID 114912794

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(ethylamino)-5-nitro-N-(thiatriazol-5-yl)benzamide?
The IUPAC name of 3-chloro-4-(ethylamino)-5-nitro-N-(thiatriazol-5-yl)benzamide (CID 114914328) is 3-chloro-4-(ethylamino)-5-nitro-N-(thiatriazol-5-yl)benzamide.
What is the SMILES notation for 3-chloro-4-(ethylamino)-5-nitro-N-(thiatriazol-5-yl)benzamide?
The canonical SMILES for 3-chloro-4-(ethylamino)-5-nitro-N-(thiatriazol-5-yl)benzamide is CCNc1c(Cl)cc(C(=O)Nc2nnns2)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-4-(ethylamino)-5-nitro-N-(thiatriazol-5-yl)benzamide?
The InChIKey is FMCFFAAUYUEHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN6O3S/c1-2-12-8-6(11)3-5(4-7(8)17(19)20)9(18)13-10-14-15-16-21-10/h3-4,12H,2H2,1H3,(H,13,14,16,18).
What are the key properties of 3-chloro-4-(ethylamino)-5-nitro-N-(thiatriazol-5-yl)benzamide?
3-chloro-4-(ethylamino)-5-nitro-N-(thiatriazol-5-yl)benzamide has a molecular weight of 328.74 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(ethylamino)-5-nitro-N-(thiatriazol-5-yl)benzamide is sourced from PubChem (CID 114914328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).