6-(3-bromophenyl)-3-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C15H14BrN5 — CID 99982175

IUPAC6-(3-bromophenyl)-3-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESBrc1cccc(-c2ccc3nnc([C@@H]4CCCN4)n3n2)c1
InChIInChI=1S/C15H14BrN5/c16-11-4-1-3-10(9-11)12-6-7-14-18-19-15(21(14)20-12)13-5-2-8-17-13/h1,3-4,6-7,9,13,17H,2,5,8H2/t13-/m0/s1
InChIKeyTXRMRRSILVNFBG-ZDUSSCGKSA-N
MW344.22 g/mol
LogP2.98
Rot. Bonds2

About 6-(3-bromophenyl)-3-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine

6-(3-bromophenyl)-3-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 99982175) has the molecular formula C15H14BrN5 and a molecular weight of 344.22 g/mol. Its IUPAC name is 6-(3-bromophenyl)-3-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(3-bromophenyl)-3-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID99982175
Molecular FormulaC15H14BrN5
Molecular Weight344.22 g/mol
Exact Mass343.04
IUPAC Name6-(3-bromophenyl)-3-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESBrc1cccc(-c2ccc3nnc([C@@H]4CCCN4)n3n2)c1
InChIInChI=1S/C15H14BrN5/c16-11-4-1-3-10(9-11)12-6-7-14-18-19-15(21(14)20-12)13-5-2-8-17-13/h1,3-4,6-7,9,13,17H,2,5,8H2/t13-/m0/s1
InChIKeyTXRMRRSILVNFBG-ZDUSSCGKSA-N
XLogP2.98
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-phenyl-3-[(2S)-piperidin-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 99982435
6-(3,4-dimethoxyphenyl)-3-pyrrolidin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 102567910
6-(4-chlorophenyl)-3-[(2S)-piperidin-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 99982464
6-chloro-3-piperidin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 84700446
4-(3-bromophenyl)-2-pyrrolidin-2-ylpyrimidine
CID 116898794
6-methoxy-3-pyrrolidin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine;hydrochloride
CID 138987947
3-(3-bromophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole
CID 82569086
6-methoxy-3-piperidin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 84696751
3-(azepan-2-yl)-6-bromo-[1,2,4]triazolo[4,3-a]pyridine
CID 65348181
6-fluoro-3-pyrrolidin-2-yl-[1,2,4]triazolo[4,3-a]pyridine
CID 84750912
6-chloro-3-pyrrolidin-2-yl-[1,2,4]triazolo[4,3-a]pyridine
CID 84750911
(2S)-2-(2,4-dibromophenyl)pyrrolidine
CID 130706941

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)-3-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(3-bromophenyl)-3-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 99982175) is 6-(3-bromophenyl)-3-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(3-bromophenyl)-3-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(3-bromophenyl)-3-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine is Brc1cccc(-c2ccc3nnc([C@@H]4CCCN4)n3n2)c1.
What is the InChIKey of 6-(3-bromophenyl)-3-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is TXRMRRSILVNFBG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H14BrN5/c16-11-4-1-3-10(9-11)12-6-7-14-18-19-15(21(14)20-12)13-5-2-8-17-13/h1,3-4,6-7,9,13,17H,2,5,8H2/t13-/m0/s1.
What are the key properties of 6-(3-bromophenyl)-3-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
6-(3-bromophenyl)-3-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 344.22 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenyl)-3-[(2S)-pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 99982175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).