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

C8H8ClN5O — CID 50963112

IUPAC6-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridazin-3-one
SMILESCc1nc(Cn2nc(Cl)ccc2=O)n[nH]1
InChIInChI=1S/C8H8ClN5O/c1-5-10-7(12-11-5)4-14-8(15)3-2-6(9)13-14/h2-3H,4H2,1H3,(H,10,11,12)
InChIKeyBMBJGTSSIQUQDG-UHFFFAOYSA-N
MW225.64 g/mol
LogP0.37
Rot. Bonds2

About 6-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridazin-3-one

6-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridazin-3-one (PubChem CID 50963112) has the molecular formula C8H8ClN5O and a molecular weight of 225.64 g/mol. Its IUPAC name is 6-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridazin-3-one
PubChem CID50963112
Molecular FormulaC8H8ClN5O
Molecular Weight225.64 g/mol
Exact Mass225.04
IUPAC Name6-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridazin-3-one
SMILESCc1nc(Cn2nc(Cl)ccc2=O)n[nH]1
InChIInChI=1S/C8H8ClN5O/c1-5-10-7(12-11-5)4-14-8(15)3-2-6(9)13-14/h2-3H,4H2,1H3,(H,10,11,12)
InChIKeyBMBJGTSSIQUQDG-UHFFFAOYSA-N
XLogP0.37
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.64
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one
CID 154739372
1-[(3-isobutyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-dihydropyridazine-3,6-dione
CID 50968740
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54885235
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 64510016
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 64510050
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide
CID 64510222
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64510313
N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]but-2-enamide
CID 64511183
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 64511214
N,1-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxopyridazine-3-carboxamide
CID 64512176
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide
CID 77045656
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hexa-2,4-dienamide
CID 77045826

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridazin-3-one?
The IUPAC name of 6-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridazin-3-one (CID 50963112) is 6-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridazin-3-one.
What is the SMILES notation for 6-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridazin-3-one?
The canonical SMILES for 6-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridazin-3-one is Cc1nc(Cn2nc(Cl)ccc2=O)n[nH]1.
What is the InChIKey of 6-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridazin-3-one?
The InChIKey is BMBJGTSSIQUQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN5O/c1-5-10-7(12-11-5)4-14-8(15)3-2-6(9)13-14/h2-3H,4H2,1H3,(H,10,11,12).
What are the key properties of 6-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridazin-3-one?
6-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridazin-3-one has a molecular weight of 225.64 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridazin-3-one is sourced from PubChem (CID 50963112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).