5-chloro-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyridazin-6-one

C10H10ClN3OS — CID 80747448

IUPAC5-chloro-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyridazin-6-one
SMILESCc1cscc1CNc1cn[nH]c(=O)c1Cl
InChIInChI=1S/C10H10ClN3OS/c1-6-4-16-5-7(6)2-12-8-3-13-14-10(15)9(8)11/h3-5H,2H2,1H3,(H2,12,14,15)
InChIKeyWEMRCDPHYXEUBG-UHFFFAOYSA-N
MW255.73 g/mol
LogP2.41
Rot. Bonds3

About 5-chloro-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyridazin-6-one

5-chloro-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyridazin-6-one (PubChem CID 80747448) has the molecular formula C10H10ClN3OS and a molecular weight of 255.73 g/mol. Its IUPAC name is 5-chloro-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyridazin-6-one
PubChem CID80747448
Molecular FormulaC10H10ClN3OS
Molecular Weight255.73 g/mol
Exact Mass255.02
IUPAC Name5-chloro-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyridazin-6-one
SMILESCc1cscc1CNc1cn[nH]c(=O)c1Cl
InChIInChI=1S/C10H10ClN3OS/c1-6-4-16-5-7(6)2-12-8-3-13-14-10(15)9(8)11/h3-5H,2H2,1H3,(H2,12,14,15)
InChIKeyWEMRCDPHYXEUBG-UHFFFAOYSA-N
XLogP2.41
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.73
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyridazin-6-one (CID 80747448) is 5-chloro-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyridazin-6-one is Cc1cscc1CNc1cn[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyridazin-6-one?
The InChIKey is WEMRCDPHYXEUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3OS/c1-6-4-16-5-7(6)2-12-8-3-13-14-10(15)9(8)11/h3-5H,2H2,1H3,(H2,12,14,15).
What are the key properties of 5-chloro-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyridazin-6-one?
5-chloro-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyridazin-6-one has a molecular weight of 255.73 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyridazin-6-one is sourced from PubChem (CID 80747448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).