4-[[6-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol

C16H13N5O — CID 135987470

IUPAC4-[[6-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc3ccc(-c4ccc[nH]4)nn23)cc1
InChIInChI=1S/C16H13N5O/c22-12-5-3-11(4-6-12)10-16-19-18-15-8-7-14(20-21(15)16)13-2-1-9-17-13/h1-9,17,22H,10H2
InChIKeyGDUYWMLPMAGWRT-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.42
Rot. Bonds3

About 4-[[6-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol

4-[[6-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol (PubChem CID 135987470) has the molecular formula C16H13N5O and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-[[6-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[6-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
PubChem CID135987470
Molecular FormulaC16H13N5O
Molecular Weight291.31 g/mol
Exact Mass291.11
IUPAC Name4-[[6-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc3ccc(-c4ccc[nH]4)nn23)cc1
InChIInChI=1S/C16H13N5O/c22-12-5-3-11(4-6-12)10-16-19-18-15-8-7-14(20-21(15)16)13-2-1-9-17-13/h1-9,17,22H,10H2
InChIKeyGDUYWMLPMAGWRT-UHFFFAOYSA-N
XLogP2.42
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The IUPAC name of 4-[[6-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol (CID 135987470) is 4-[[6-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol.
What is the SMILES notation for 4-[[6-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The canonical SMILES for 4-[[6-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol is Oc1ccc(Cc2nnc3ccc(-c4ccc[nH]4)nn23)cc1.
What is the InChIKey of 4-[[6-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The InChIKey is GDUYWMLPMAGWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O/c22-12-5-3-11(4-6-12)10-16-19-18-15-8-7-14(20-21(15)16)13-2-1-9-17-13/h1-9,17,22H,10H2.
What are the key properties of 4-[[6-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
4-[[6-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol has a molecular weight of 291.31 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol is sourced from PubChem (CID 135987470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).