6-(4-nitrophenyl)-3-propyl-5H-triazolo[5,1-b][1,3,4]thiadiazine

C13H13N5O2S — CID 4624887

IUPAC6-(4-nitrophenyl)-3-propyl-5H-triazolo[5,1-b][1,3,4]thiadiazine
SMILESCCCc1nnn2c1SCC(c1ccc([N+](=O)[O-])cc1)=N2
InChIInChI=1S/C13H13N5O2S/c1-2-3-11-13-17(16-14-11)15-12(8-21-13)9-4-6-10(7-5-9)18(19)20/h4-7H,2-3,8H2,1H3
InChIKeyIAPKIKFJJNPVJL-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.50
Rot. Bonds4

About 6-(4-nitrophenyl)-3-propyl-5H-triazolo[5,1-b][1,3,4]thiadiazine

6-(4-nitrophenyl)-3-propyl-5H-triazolo[5,1-b][1,3,4]thiadiazine (PubChem CID 4624887) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-3-propyl-5H-triazolo[5,1-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-nitrophenyl)-3-propyl-5H-triazolo[5,1-b][1,3,4]thiadiazine
PubChem CID4624887
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name6-(4-nitrophenyl)-3-propyl-5H-triazolo[5,1-b][1,3,4]thiadiazine
SMILESCCCc1nnn2c1SCC(c1ccc([N+](=O)[O-])cc1)=N2
InChIInChI=1S/C13H13N5O2S/c1-2-3-11-13-17(16-14-11)15-12(8-21-13)9-4-6-10(7-5-9)18(19)20/h4-7H,2-3,8H2,1H3
InChIKeyIAPKIKFJJNPVJL-UHFFFAOYSA-N
XLogP2.50
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.50
H-Bond Donors ≤ 50
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

6-(4-methoxyphenyl)-3-propyl-5H-triazolo[5,1-b][1,3,4]thiadiazine;hydrobromide
CID 44723913
ethane;1-nitro-4-propylbenzene
CID 123575523
3-(2-methoxyphenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 18577185
6-(4-fluorophenyl)-3-[(4-nitrophenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7520426
1-nitro-4-propylbenzene;propan-1-amine
CID 144859121
2-butyl-5-(4-nitrophenyl)tetrazole
CID 122455237
6-phenyl-2-propyl-7H-[1,2,4]triazolo[5,1-b][1,3,4]thiadiazine;hydrobromide
CID 44789579
4-butyl-1-(4-nitrophenyl)triazole
CID 122455319
6-(4-fluorophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 20895450
4-(4-nitrophenyl)-3-(4-propylphenyl)-2H-furan-5-one
CID 2416587
5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-amine
CID 19775545
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)-3-propyl-5H-triazolo[5,1-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-nitrophenyl)-3-propyl-5H-triazolo[5,1-b][1,3,4]thiadiazine (CID 4624887) is 6-(4-nitrophenyl)-3-propyl-5H-triazolo[5,1-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(4-nitrophenyl)-3-propyl-5H-triazolo[5,1-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-nitrophenyl)-3-propyl-5H-triazolo[5,1-b][1,3,4]thiadiazine is CCCc1nnn2c1SCC(c1ccc([N+](=O)[O-])cc1)=N2.
What is the InChIKey of 6-(4-nitrophenyl)-3-propyl-5H-triazolo[5,1-b][1,3,4]thiadiazine?
The InChIKey is IAPKIKFJJNPVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-2-3-11-13-17(16-14-11)15-12(8-21-13)9-4-6-10(7-5-9)18(19)20/h4-7H,2-3,8H2,1H3.
What are the key properties of 6-(4-nitrophenyl)-3-propyl-5H-triazolo[5,1-b][1,3,4]thiadiazine?
6-(4-nitrophenyl)-3-propyl-5H-triazolo[5,1-b][1,3,4]thiadiazine has a molecular weight of 303.35 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)-3-propyl-5H-triazolo[5,1-b][1,3,4]thiadiazine is sourced from PubChem (CID 4624887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).