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

C11H12N6O3S — CID 114914364

IUPAC4-nitro-3-(propylamino)-N-(thiatriazol-5-yl)benzamide
SMILESCCCNc1cc(C(=O)Nc2nnns2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N6O3S/c1-2-5-12-8-6-7(3-4-9(8)17(19)20)10(18)13-11-14-15-16-21-11/h3-4,6,12H,2,5H2,1H3,(H,13,14,16,18)
InChIKeyBHHUXMWYQOISLU-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.92
Rot. Bonds6

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

4-nitro-3-(propylamino)-N-(thiatriazol-5-yl)benzamide (PubChem CID 114914364) has the molecular formula C11H12N6O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is 4-nitro-3-(propylamino)-N-(thiatriazol-5-yl)benzamide.

Molecular Properties

Compound Name4-nitro-3-(propylamino)-N-(thiatriazol-5-yl)benzamide
PubChem CID114914364
Molecular FormulaC11H12N6O3S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Name4-nitro-3-(propylamino)-N-(thiatriazol-5-yl)benzamide
SMILESCCCNc1cc(C(=O)Nc2nnns2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N6O3S/c1-2-5-12-8-6-7(3-4-9(8)17(19)20)10(18)13-11-14-15-16-21-11/h3-4,6,12H,2,5H2,1H3,(H,13,14,16,18)
InChIKeyBHHUXMWYQOISLU-UHFFFAOYSA-N
XLogP1.92
TPSA122.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.92
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

4-nitro-3-(propylamino)-N-(thiadiazol-5-yl)benzamide
CID 114914231
3-chloro-4-nitro-N-(thiatriazol-5-yl)benzamide
CID 114912099
4-nitro-N-(thiatriazol-5-yl)benzamide
CID 19114267
3-chloro-4-(ethylamino)-5-nitro-N-(thiatriazol-5-yl)benzamide
CID 114914328
N-ethyl-4-nitro-3-[2-(propylamino)ethylamino]benzamide
CID 82990107
[4-nitro-3-(propylamino)phenyl]-thiomorpholin-4-ylmethanone
CID 62682843
N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide
CID 82988821
3-(ethylamino)-4-nitro-N-thiophen-3-ylbenzamide
CID 66356109
3-chloro-6-(propylamino)-N-(thiatriazol-5-yl)pyridine-2-carboxamide
CID 114914367
3-(2-butoxyethylamino)-N-methyl-4-nitrobenzamide
CID 82992838
5-fluoro-2-nitro-N-propylaniline
CID 50987928
3-amino-4-ethoxy-N-(thiatriazol-5-yl)benzamide
CID 114911608

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(propylamino)-N-(thiatriazol-5-yl)benzamide?
The IUPAC name of 4-nitro-3-(propylamino)-N-(thiatriazol-5-yl)benzamide (CID 114914364) is 4-nitro-3-(propylamino)-N-(thiatriazol-5-yl)benzamide.
What is the SMILES notation for 4-nitro-3-(propylamino)-N-(thiatriazol-5-yl)benzamide?
The canonical SMILES for 4-nitro-3-(propylamino)-N-(thiatriazol-5-yl)benzamide is CCCNc1cc(C(=O)Nc2nnns2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-3-(propylamino)-N-(thiatriazol-5-yl)benzamide?
The InChIKey is BHHUXMWYQOISLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O3S/c1-2-5-12-8-6-7(3-4-9(8)17(19)20)10(18)13-11-14-15-16-21-11/h3-4,6,12H,2,5H2,1H3,(H,13,14,16,18).
What are the key properties of 4-nitro-3-(propylamino)-N-(thiatriazol-5-yl)benzamide?
4-nitro-3-(propylamino)-N-(thiatriazol-5-yl)benzamide has a molecular weight of 308.32 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-(propylamino)-N-(thiatriazol-5-yl)benzamide is sourced from PubChem (CID 114914364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).