[3-(3,4-dimethylphenyl)sulfanylpyridazin-4-yl]methanamine

C13H15N3S — CID 80514778

IUPAC[3-(3,4-dimethylphenyl)sulfanylpyridazin-4-yl]methanamine
SMILESCc1ccc(Sc2nnccc2CN)cc1C
InChIInChI=1S/C13H15N3S/c1-9-3-4-12(7-10(9)2)17-13-11(8-14)5-6-15-16-13/h3-7H,8,14H2,1-2H3
InChIKeyGZVFAQZVPFPWBN-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.70
Rot. Bonds3

About [3-(3,4-dimethylphenyl)sulfanylpyridazin-4-yl]methanamine

[3-(3,4-dimethylphenyl)sulfanylpyridazin-4-yl]methanamine (PubChem CID 80514778) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is [3-(3,4-dimethylphenyl)sulfanylpyridazin-4-yl]methanamine.

Molecular Properties

Compound Name[3-(3,4-dimethylphenyl)sulfanylpyridazin-4-yl]methanamine
PubChem CID80514778
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name[3-(3,4-dimethylphenyl)sulfanylpyridazin-4-yl]methanamine
SMILESCc1ccc(Sc2nnccc2CN)cc1C
InChIInChI=1S/C13H15N3S/c1-9-3-4-12(7-10(9)2)17-13-11(8-14)5-6-15-16-13/h3-7H,8,14H2,1-2H3
InChIKeyGZVFAQZVPFPWBN-UHFFFAOYSA-N
XLogP2.70
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]methanamine
CID 43528942
[2-(3,4-dimethylphenyl)sulfanyl-6-(trifluoromethyl)-3-pyridinyl]methanamine
CID 79875695
[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridazin-4-yl]methanamine
CID 80514737
[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridazin-4-yl]methanamine
CID 80514528
[2-(3,4-dimethylphenyl)sulfanylphenyl]methanamine
CID 43528946
[3-(2-methoxyphenyl)sulfanylpyridazin-4-yl]methanamine
CID 80514839
[3-[(3,5-dimethylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine
CID 80514558
[4-(3,4-dimethylphenyl)sulfanylphenyl]methanamine
CID 43528941
(3-propylsulfanylpyridazin-4-yl)methanamine
CID 80514513
[3-(2,4-difluorophenyl)sulfanylpyridazin-4-yl]methanamine
CID 80514770
(3-pyrimidin-4-ylsulfanylpyridazin-4-yl)methanamine
CID 80514580
[3-(1,3-oxazol-2-ylsulfanyl)pyridazin-4-yl]methanamine
CID 106923672

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylphenyl)sulfanylpyridazin-4-yl]methanamine?
The IUPAC name of [3-(3,4-dimethylphenyl)sulfanylpyridazin-4-yl]methanamine (CID 80514778) is [3-(3,4-dimethylphenyl)sulfanylpyridazin-4-yl]methanamine.
What is the SMILES notation for [3-(3,4-dimethylphenyl)sulfanylpyridazin-4-yl]methanamine?
The canonical SMILES for [3-(3,4-dimethylphenyl)sulfanylpyridazin-4-yl]methanamine is Cc1ccc(Sc2nnccc2CN)cc1C.
What is the InChIKey of [3-(3,4-dimethylphenyl)sulfanylpyridazin-4-yl]methanamine?
The InChIKey is GZVFAQZVPFPWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-9-3-4-12(7-10(9)2)17-13-11(8-14)5-6-15-16-13/h3-7H,8,14H2,1-2H3.
What are the key properties of [3-(3,4-dimethylphenyl)sulfanylpyridazin-4-yl]methanamine?
[3-(3,4-dimethylphenyl)sulfanylpyridazin-4-yl]methanamine has a molecular weight of 245.35 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylphenyl)sulfanylpyridazin-4-yl]methanamine is sourced from PubChem (CID 80514778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).