6-(4-bromophenyl)-3-[(5-chloro-2H-indazol-3-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H10BrClN6S — CID 175639942

IUPAC6-(4-bromophenyl)-3-[(5-chloro-2H-indazol-3-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc2n[nH]c(Cc3nnc4sc(-c5ccc(Br)cc5)nn34)c2c1
InChIInChI=1S/C17H10BrClN6S/c18-10-3-1-9(2-4-10)16-24-25-15(22-23-17(25)26-16)8-14-12-7-11(19)5-6-13(12)20-21-14/h1-7H,8H2,(H,20,21)
InChIKeyXHNXAXCKIHOBGA-UHFFFAOYSA-N
MW445.73 g/mol
LogP4.74
Rot. Bonds3

About 6-(4-bromophenyl)-3-[(5-chloro-2H-indazol-3-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(4-bromophenyl)-3-[(5-chloro-2H-indazol-3-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 175639942) has the molecular formula C17H10BrClN6S and a molecular weight of 445.73 g/mol. Its IUPAC name is 6-(4-bromophenyl)-3-[(5-chloro-2H-indazol-3-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-bromophenyl)-3-[(5-chloro-2H-indazol-3-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID175639942
Molecular FormulaC17H10BrClN6S
Molecular Weight445.73 g/mol
Exact Mass443.96
IUPAC Name6-(4-bromophenyl)-3-[(5-chloro-2H-indazol-3-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc2n[nH]c(Cc3nnc4sc(-c5ccc(Br)cc5)nn34)c2c1
InChIInChI=1S/C17H10BrClN6S/c18-10-3-1-9(2-4-10)16-24-25-15(22-23-17(25)26-16)8-14-12-7-11(19)5-6-13(12)20-21-14/h1-7H,8H2,(H,20,21)
InChIKeyXHNXAXCKIHOBGA-UHFFFAOYSA-N
XLogP4.74
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.73
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-3-[(5-chloro-2H-indazol-3-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-bromophenyl)-3-[(5-chloro-2H-indazol-3-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 175639942) is 6-(4-bromophenyl)-3-[(5-chloro-2H-indazol-3-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-bromophenyl)-3-[(5-chloro-2H-indazol-3-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-bromophenyl)-3-[(5-chloro-2H-indazol-3-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc2n[nH]c(Cc3nnc4sc(-c5ccc(Br)cc5)nn34)c2c1.
What is the InChIKey of 6-(4-bromophenyl)-3-[(5-chloro-2H-indazol-3-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is XHNXAXCKIHOBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrClN6S/c18-10-3-1-9(2-4-10)16-24-25-15(22-23-17(25)26-16)8-14-12-7-11(19)5-6-13(12)20-21-14/h1-7H,8H2,(H,20,21).
What are the key properties of 6-(4-bromophenyl)-3-[(5-chloro-2H-indazol-3-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-bromophenyl)-3-[(5-chloro-2H-indazol-3-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 445.73 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-3-[(5-chloro-2H-indazol-3-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 175639942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).