[3-[(3-methylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine

C13H15N3S — CID 80514741

IUPAC[3-[(3-methylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine
SMILESCc1cccc(CSc2nnccc2CN)c1
InChIInChI=1S/C13H15N3S/c1-10-3-2-4-11(7-10)9-17-13-12(8-14)5-6-15-16-13/h2-7H,8-9,14H2,1H3
InChIKeyPEHKAJJHLUJXLF-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.54
Rot. Bonds4

About [3-[(3-methylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine

[3-[(3-methylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine (PubChem CID 80514741) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is [3-[(3-methylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine.

Molecular Properties

Compound Name[3-[(3-methylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine
PubChem CID80514741
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name[3-[(3-methylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine
SMILESCc1cccc(CSc2nnccc2CN)c1
InChIInChI=1S/C13H15N3S/c1-10-3-2-4-11(7-10)9-17-13-12(8-14)5-6-15-16-13/h2-7H,8-9,14H2,1H3
InChIKeyPEHKAJJHLUJXLF-UHFFFAOYSA-N
XLogP2.54
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(3,5-dimethylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine
CID 80514558
[3-methyl-2-[(3-methylphenyl)methylsulfanyl]phenyl]methanamine
CID 107111298
6-methyl-2-[(3-methylphenyl)methylsulfanyl]pyridin-3-amine
CID 81138237
[2-fluoro-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]methanamine
CID 107880544
4-methyl-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 6465462
(3-methylphenyl)methanamine;hydrochloride
CID 18670917
2-ethyl-5-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-amine
CID 80995752
2-chloro-4-[(3-methylphenyl)methylsulfanyl]pyrimidin-5-amine
CID 114044347
6-[(3-methylphenyl)methylsulfanyl]pyridin-2-amine
CID 80652578
3-chloro-2-[(3-methylphenyl)methylsulfanyl]pyridine-4-carboximidamide
CID 107060952
(3-methylphenyl)methanamine;4-methylpyridine
CID 142051199
2-methyl-4-[(3-methylphenyl)methylsulfanyl]quinazoline
CID 112774837

Frequently Asked Questions

What is the IUPAC name of [3-[(3-methylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine?
The IUPAC name of [3-[(3-methylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine (CID 80514741) is [3-[(3-methylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine.
What is the SMILES notation for [3-[(3-methylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine?
The canonical SMILES for [3-[(3-methylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine is Cc1cccc(CSc2nnccc2CN)c1.
What is the InChIKey of [3-[(3-methylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine?
The InChIKey is PEHKAJJHLUJXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-10-3-2-4-11(7-10)9-17-13-12(8-14)5-6-15-16-13/h2-7H,8-9,14H2,1H3.
What are the key properties of [3-[(3-methylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine?
[3-[(3-methylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine has a molecular weight of 245.35 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-methylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine is sourced from PubChem (CID 80514741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).