2-chloro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide

C20H16ClN5O2 — CID 44576886

IUPAC2-chloro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc3nnc(Cc4ccc(O)cc4)n3n2)cc1Cl
InChIInChI=1S/C20H16ClN5O2/c1-22-20(28)15-7-4-13(11-16(15)21)17-8-9-18-23-24-19(26(18)25-17)10-12-2-5-14(27)6-3-12/h2-9,11,27H,10H2,1H3,(H,22,28)
InChIKeyAELVRPDBJHETKG-UHFFFAOYSA-N
MW393.83 g/mol
LogP3.10
Rot. Bonds4

About 2-chloro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide

2-chloro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide (PubChem CID 44576886) has the molecular formula C20H16ClN5O2 and a molecular weight of 393.83 g/mol. Its IUPAC name is 2-chloro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide
PubChem CID44576886
Molecular FormulaC20H16ClN5O2
Molecular Weight393.83 g/mol
Exact Mass393.10
IUPAC Name2-chloro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc3nnc(Cc4ccc(O)cc4)n3n2)cc1Cl
InChIInChI=1S/C20H16ClN5O2/c1-22-20(28)15-7-4-13(11-16(15)21)17-8-9-18-23-24-19(26(18)25-17)10-12-2-5-14(27)6-3-12/h2-9,11,27H,10H2,1H3,(H,22,28)
InChIKeyAELVRPDBJHETKG-UHFFFAOYSA-N
XLogP3.10
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide?
The IUPAC name of 2-chloro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide (CID 44576886) is 2-chloro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide.
What is the SMILES notation for 2-chloro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide?
The canonical SMILES for 2-chloro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc3nnc(Cc4ccc(O)cc4)n3n2)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide?
The InChIKey is AELVRPDBJHETKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2/c1-22-20(28)15-7-4-13(11-16(15)21)17-8-9-18-23-24-19(26(18)25-17)10-12-2-5-14(27)6-3-12/h2-9,11,27H,10H2,1H3,(H,22,28).
What are the key properties of 2-chloro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide?
2-chloro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide has a molecular weight of 393.83 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide is sourced from PubChem (CID 44576886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).