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

C18H23N5O2 — CID 59339217

IUPAC4-[[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
SMILESCC(C)C[C@@H](CO)Nc1ccc2nnc(Cc3ccc(O)cc3)n2n1
InChIInChI=1S/C18H23N5O2/c1-12(2)9-14(11-24)19-16-7-8-17-20-21-18(23(17)22-16)10-13-3-5-15(25)6-4-13/h3-8,12,14,24-25H,9-11H2,1-2H3,(H,19,22)/t14-/m0/s1
InChIKeyAQRRQLISIXMNDS-AWEZNQCLSA-N
MW341.42 g/mol
LogP2.24
Rot. Bonds7

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

4-[[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol (PubChem CID 59339217) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 4-[[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
PubChem CID59339217
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name4-[[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
SMILESCC(C)C[C@@H](CO)Nc1ccc2nnc(Cc3ccc(O)cc3)n2n1
InChIInChI=1S/C18H23N5O2/c1-12(2)9-14(11-24)19-16-7-8-17-20-21-18(23(17)22-16)10-13-3-5-15(25)6-4-13/h3-8,12,14,24-25H,9-11H2,1-2H3,(H,19,22)/t14-/m0/s1
InChIKeyAQRRQLISIXMNDS-AWEZNQCLSA-N
XLogP2.24
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The IUPAC name of 4-[[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol (CID 59339217) is 4-[[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol.
What is the SMILES notation for 4-[[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The canonical SMILES for 4-[[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol is CC(C)C[C@@H](CO)Nc1ccc2nnc(Cc3ccc(O)cc3)n2n1.
What is the InChIKey of 4-[[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The InChIKey is AQRRQLISIXMNDS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-12(2)9-14(11-24)19-16-7-8-17-20-21-18(23(17)22-16)10-13-3-5-15(25)6-4-13/h3-8,12,14,24-25H,9-11H2,1-2H3,(H,19,22)/t14-/m0/s1.
What are the key properties of 4-[[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
4-[[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol has a molecular weight of 341.42 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol is sourced from PubChem (CID 59339217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).