3-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenyl]-1H-pyridazin-6-one

C15H13ClN4OS — CID 168582967

IUPAC3-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenyl]-1H-pyridazin-6-one
SMILESCc1ccc(-c2ccc(=O)[nH]n2)cc1NCc1cnc(Cl)s1
InChIInChI=1S/C15H13ClN4OS/c1-9-2-3-10(12-4-5-14(21)20-19-12)6-13(9)17-7-11-8-18-15(16)22-11/h2-6,8,17H,7H2,1H3,(H,20,21)
InChIKeyNIBFTJSCRSSGSV-UHFFFAOYSA-N
MW332.82 g/mol
LogP3.47
Rot. Bonds4

About 3-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenyl]-1H-pyridazin-6-one

3-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenyl]-1H-pyridazin-6-one (PubChem CID 168582967) has the molecular formula C15H13ClN4OS and a molecular weight of 332.82 g/mol. Its IUPAC name is 3-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenyl]-1H-pyridazin-6-one
PubChem CID168582967
Molecular FormulaC15H13ClN4OS
Molecular Weight332.82 g/mol
Exact Mass332.05
IUPAC Name3-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenyl]-1H-pyridazin-6-one
SMILESCc1ccc(-c2ccc(=O)[nH]n2)cc1NCc1cnc(Cl)s1
InChIInChI=1S/C15H13ClN4OS/c1-9-2-3-10(12-4-5-14(21)20-19-12)6-13(9)17-7-11-8-18-15(16)22-11/h2-6,8,17H,7H2,1H3,(H,20,21)
InChIKeyNIBFTJSCRSSGSV-UHFFFAOYSA-N
XLogP3.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.82
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenyl]-1H-pyridazin-6-one (CID 168582967) is 3-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenyl]-1H-pyridazin-6-one is Cc1ccc(-c2ccc(=O)[nH]n2)cc1NCc1cnc(Cl)s1.
What is the InChIKey of 3-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenyl]-1H-pyridazin-6-one?
The InChIKey is NIBFTJSCRSSGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4OS/c1-9-2-3-10(12-4-5-14(21)20-19-12)6-13(9)17-7-11-8-18-15(16)22-11/h2-6,8,17H,7H2,1H3,(H,20,21).
What are the key properties of 3-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenyl]-1H-pyridazin-6-one?
3-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenyl]-1H-pyridazin-6-one has a molecular weight of 332.82 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenyl]-1H-pyridazin-6-one is sourced from PubChem (CID 168582967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).