3-(4-bromophenyl)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C20H11BrClN5O3S — CID 18836627

IUPAC3-(4-bromophenyl)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESO=[N+]([O-])c1ccc(-c2ccc(C3=Nn4c(nnc4-c4ccc(Br)cc4)SC3)o2)c(Cl)c1
InChIInChI=1S/C20H11BrClN5O3S/c21-12-3-1-11(2-4-12)19-23-24-20-26(19)25-16(10-31-20)18-8-7-17(30-18)14-6-5-13(27(28)29)9-15(14)22/h1-9H,10H2
InChIKeyBGJFUIWGRINRPO-UHFFFAOYSA-N
MW516.76 g/mol
LogP5.89
Rot. Bonds4

About 3-(4-bromophenyl)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-(4-bromophenyl)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 18836627) has the molecular formula C20H11BrClN5O3S and a molecular weight of 516.76 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID18836627
Molecular FormulaC20H11BrClN5O3S
Molecular Weight516.76 g/mol
Exact Mass514.95
IUPAC Name3-(4-bromophenyl)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESO=[N+]([O-])c1ccc(-c2ccc(C3=Nn4c(nnc4-c4ccc(Br)cc4)SC3)o2)c(Cl)c1
InChIInChI=1S/C20H11BrClN5O3S/c21-12-3-1-11(2-4-12)19-23-24-20-26(19)25-16(10-31-20)18-8-7-17(30-18)14-6-5-13(27(28)29)9-15(14)22/h1-9H,10H2
InChIKeyBGJFUIWGRINRPO-UHFFFAOYSA-N
XLogP5.89
TPSA99.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.76
LogP ≤ 55.89
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(4-bromophenyl)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 18836627) is 3-(4-bromophenyl)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(4-bromophenyl)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(4-bromophenyl)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is O=[N+]([O-])c1ccc(-c2ccc(C3=Nn4c(nnc4-c4ccc(Br)cc4)SC3)o2)c(Cl)c1.
What is the InChIKey of 3-(4-bromophenyl)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is BGJFUIWGRINRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrClN5O3S/c21-12-3-1-11(2-4-12)19-23-24-20-26(19)25-16(10-31-20)18-8-7-17(30-18)14-6-5-13(27(28)29)9-15(14)22/h1-9H,10H2.
What are the key properties of 3-(4-bromophenyl)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(4-bromophenyl)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 516.76 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 18836627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).