6-[(2S)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

C18H21N5 — CID 97069865

IUPAC6-[(2S)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc(C)c([C@@H]2CCCN2c2ccc3nnc(C)n3n2)c1
InChIInChI=1S/C18H21N5/c1-12-6-7-13(2)15(11-12)16-5-4-10-22(16)18-9-8-17-20-19-14(3)23(17)21-18/h6-9,11,16H,4-5,10H2,1-3H3/t16-/m0/s1
InChIKeyPFRNBRFSJGJKRY-INIZCTEOSA-N
MW307.40 g/mol
LogP3.39
Rot. Bonds2

About 6-[(2S)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

6-[(2S)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 97069865) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is 6-[(2S)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[(2S)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID97069865
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC Name6-[(2S)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc(C)c([C@@H]2CCCN2c2ccc3nnc(C)n3n2)c1
InChIInChI=1S/C18H21N5/c1-12-6-7-13(2)15(11-12)16-5-4-10-22(16)18-9-8-17-20-19-14(3)23(17)21-18/h6-9,11,16H,4-5,10H2,1-3H3/t16-/m0/s1
InChIKeyPFRNBRFSJGJKRY-INIZCTEOSA-N
XLogP3.39
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[(2S)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 97069865) is 6-[(2S)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[(2S)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[(2S)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine is Cc1ccc(C)c([C@@H]2CCCN2c2ccc3nnc(C)n3n2)c1.
What is the InChIKey of 6-[(2S)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is PFRNBRFSJGJKRY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N5/c1-12-6-7-13(2)15(11-12)16-5-4-10-22(16)18-9-8-17-20-19-14(3)23(17)21-18/h6-9,11,16H,4-5,10H2,1-3H3/t16-/m0/s1.
What are the key properties of 6-[(2S)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
6-[(2S)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 307.40 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 97069865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).