4-bromo-2-methyl-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyridazin-3-one

C10H13BrN6O — CID 113239915

IUPAC4-bromo-2-methyl-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyridazin-3-one
SMILESCn1ncc(NCCCc2ncn[nH]2)c(Br)c1=O
InChIInChI=1S/C10H13BrN6O/c1-17-10(18)9(11)7(5-15-17)12-4-2-3-8-13-6-14-16-8/h5-6,12H,2-4H2,1H3,(H,13,14,16)
InChIKeyHEVRRSUZWVNBNX-UHFFFAOYSA-N
MW313.16 g/mol
LogP0.71
Rot. Bonds5

About 4-bromo-2-methyl-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyridazin-3-one

4-bromo-2-methyl-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyridazin-3-one (PubChem CID 113239915) has the molecular formula C10H13BrN6O and a molecular weight of 313.16 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyridazin-3-one
PubChem CID113239915
Molecular FormulaC10H13BrN6O
Molecular Weight313.16 g/mol
Exact Mass312.03
IUPAC Name4-bromo-2-methyl-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyridazin-3-one
SMILESCn1ncc(NCCCc2ncn[nH]2)c(Br)c1=O
InChIInChI=1S/C10H13BrN6O/c1-17-10(18)9(11)7(5-15-17)12-4-2-3-8-13-6-14-16-8/h5-6,12H,2-4H2,1H3,(H,13,14,16)
InChIKeyHEVRRSUZWVNBNX-UHFFFAOYSA-N
XLogP0.71
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-methylpyridazin-3-one
CID 133347529
4-bromo-5-[3-(4-methoxyphenoxy)propylamino]-2-methylpyridazin-3-one
CID 133303798
4-bromo-5-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyridazin-3-one
CID 113340114
4-bromo-5-(but-3-ynylamino)-2-methylpyridazin-3-one
CID 115625317
4-bromo-5-[3-(2,5-dimethoxyphenyl)propylamino]-2-methylpyridazin-3-one
CID 133403053
4-bromo-5-(2-ethoxyethylamino)-2-methylpyridazin-3-one
CID 115624079
4-bromo-2-methyl-5-(1H-pyrazol-5-ylmethylamino)pyridazin-3-one
CID 84583923
5-[2-(azepan-1-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one
CID 115624040
4-bromo-5-[2-(cycloheptylamino)ethylamino]-2-methylpyridazin-3-one
CID 114446788
4-amino-1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-5-carboxamide
CID 65360012
4-bromo-2-(2-hydroxyethyl)-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]pyridazin-3-one
CID 114436732
4-bromo-2-methyl-5-[2-(4-pyrazol-1-ylphenyl)ethylamino]pyridazin-3-one
CID 133303134

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyridazin-3-one (CID 113239915) is 4-bromo-2-methyl-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyridazin-3-one is Cn1ncc(NCCCc2ncn[nH]2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-methyl-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyridazin-3-one?
The InChIKey is HEVRRSUZWVNBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN6O/c1-17-10(18)9(11)7(5-15-17)12-4-2-3-8-13-6-14-16-8/h5-6,12H,2-4H2,1H3,(H,13,14,16).
What are the key properties of 4-bromo-2-methyl-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyridazin-3-one?
4-bromo-2-methyl-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyridazin-3-one has a molecular weight of 313.16 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyridazin-3-one is sourced from PubChem (CID 113239915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).