6-(4-nitrophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide

C13H14BrN5O2S — CID 16682302

IUPAC6-(4-nitrophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.CCCc1nnc2n1N=C(c1ccc([N+](=O)[O-])cc1)CS2
InChIInChI=1S/C13H13N5O2S.BrH/c1-2-3-12-14-15-13-17(12)16-11(8-21-13)9-4-6-10(7-5-9)18(19)20;/h4-7H,2-3,8H2,1H3;1H
InChIKeyCDCCENNAETXKSF-UHFFFAOYSA-N
MW384.26 g/mol
LogP3.07
Rot. Bonds4

About 6-(4-nitrophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide

6-(4-nitrophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (PubChem CID 16682302) has the molecular formula C13H14BrN5O2S and a molecular weight of 384.26 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.

Molecular Properties

Compound Name6-(4-nitrophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
PubChem CID16682302
Molecular FormulaC13H14BrN5O2S
Molecular Weight384.26 g/mol
Exact Mass383.01
IUPAC Name6-(4-nitrophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.CCCc1nnc2n1N=C(c1ccc([N+](=O)[O-])cc1)CS2
InChIInChI=1S/C13H13N5O2S.BrH/c1-2-3-12-14-15-13-17(12)16-11(8-21-13)9-4-6-10(7-5-9)18(19)20;/h4-7H,2-3,8H2,1H3;1H
InChIKeyCDCCENNAETXKSF-UHFFFAOYSA-N
XLogP3.07
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The IUPAC name of 6-(4-nitrophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (CID 16682302) is 6-(4-nitrophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.
What is the SMILES notation for 6-(4-nitrophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The canonical SMILES for 6-(4-nitrophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is Br.CCCc1nnc2n1N=C(c1ccc([N+](=O)[O-])cc1)CS2.
What is the InChIKey of 6-(4-nitrophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The InChIKey is CDCCENNAETXKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S.BrH/c1-2-3-12-14-15-13-17(12)16-11(8-21-13)9-4-6-10(7-5-9)18(19)20;/h4-7H,2-3,8H2,1H3;1H.
What are the key properties of 6-(4-nitrophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
6-(4-nitrophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide has a molecular weight of 384.26 g/mol, XLogP of 3.07, 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-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is sourced from PubChem (CID 16682302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).