4-[[6-[[(2S)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol

C21H19N5O — CID 143479741

IUPAC4-[[6-[[(2S)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc3ccc(NC4C[C@H]4c4ccccc4)nn23)cc1
InChIInChI=1S/C21H19N5O/c27-16-8-6-14(7-9-16)12-21-24-23-20-11-10-19(25-26(20)21)22-18-13-17(18)15-4-2-1-3-5-15/h1-11,17-18,27H,12-13H2,(H,22,25)/t17-,18?/m0/s1
InChIKeyGIIIGHNGMXTTCG-ZENAZSQFSA-N
MW357.42 g/mol
LogP3.39
Rot. Bonds5

About 4-[[6-[[(2S)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol

4-[[6-[[(2S)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol (PubChem CID 143479741) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 4-[[6-[[(2S)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[6-[[(2S)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
PubChem CID143479741
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name4-[[6-[[(2S)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc3ccc(NC4C[C@H]4c4ccccc4)nn23)cc1
InChIInChI=1S/C21H19N5O/c27-16-8-6-14(7-9-16)12-21-24-23-20-11-10-19(25-26(20)21)22-18-13-17(18)15-4-2-1-3-5-15/h1-11,17-18,27H,12-13H2,(H,22,25)/t17-,18?/m0/s1
InChIKeyGIIIGHNGMXTTCG-ZENAZSQFSA-N
XLogP3.39
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[6-[[(2S)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[(2S)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The IUPAC name of 4-[[6-[[(2S)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol (CID 143479741) is 4-[[6-[[(2S)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol.
What is the SMILES notation for 4-[[6-[[(2S)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The canonical SMILES for 4-[[6-[[(2S)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol is Oc1ccc(Cc2nnc3ccc(NC4C[C@H]4c4ccccc4)nn23)cc1.
What is the InChIKey of 4-[[6-[[(2S)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The InChIKey is GIIIGHNGMXTTCG-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H19N5O/c27-16-8-6-14(7-9-16)12-21-24-23-20-11-10-19(25-26(20)21)22-18-13-17(18)15-4-2-1-3-5-15/h1-11,17-18,27H,12-13H2,(H,22,25)/t17-,18?/m0/s1.
What are the key properties of 4-[[6-[[(2S)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
4-[[6-[[(2S)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol has a molecular weight of 357.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[(2S)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol is sourced from PubChem (CID 143479741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).