2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide

C20H16BrN5O2S — CID 70681448

IUPAC2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide
SMILESBr.O=[N+]([O-])c1ccc(-n2s/c(=N/Cc3cccnc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C20H15N5O2S.BrH/c26-25(27)18-10-8-17(9-11-18)24-19(16-6-2-1-3-7-16)23-20(28-24)22-14-15-5-4-12-21-13-15;/h1-13H,14H2;1H/b22-20+;
InChIKeyAXFYHHRYVPZMFC-QPNALZDCSA-N
MW470.35 g/mol
LogP4.58
Rot. Bonds5

About 2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide

2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide (PubChem CID 70681448) has the molecular formula C20H16BrN5O2S and a molecular weight of 470.35 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide.

Molecular Properties

Compound Name2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide
PubChem CID70681448
Molecular FormulaC20H16BrN5O2S
Molecular Weight470.35 g/mol
Exact Mass469.02
IUPAC Name2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide
SMILESBr.O=[N+]([O-])c1ccc(-n2s/c(=N/Cc3cccnc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C20H15N5O2S.BrH/c26-25(27)18-10-8-17(9-11-18)24-19(16-6-2-1-3-7-16)23-20(28-24)22-14-15-5-4-12-21-13-15;/h1-13H,14H2;1H/b22-20+;
InChIKeyAXFYHHRYVPZMFC-QPNALZDCSA-N
XLogP4.58
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.35
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}, {'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 2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide?
The IUPAC name of 2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide (CID 70681448) is 2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide.
What is the SMILES notation for 2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide?
The canonical SMILES for 2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide is Br.O=[N+]([O-])c1ccc(-n2s/c(=N/Cc3cccnc3)nc2-c2ccccc2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide?
The InChIKey is AXFYHHRYVPZMFC-QPNALZDCSA-N. The full InChI is InChI=1S/C20H15N5O2S.BrH/c26-25(27)18-10-8-17(9-11-18)24-19(16-6-2-1-3-7-16)23-20(28-24)22-14-15-5-4-12-21-13-15;/h1-13H,14H2;1H/b22-20+;.
What are the key properties of 2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide?
2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide has a molecular weight of 470.35 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide is sourced from PubChem (CID 70681448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).