5-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-methylpyridazin-3-one

C11H9ClN6OS2 — CID 133389044

IUPAC5-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(Sc2nnc(-c3cccs3)n2N)c(Cl)c1=O
InChIInChI=1S/C11H9ClN6OS2/c1-17-10(19)8(12)7(5-14-17)21-11-16-15-9(18(11)13)6-3-2-4-20-6/h2-5H,13H2,1H3
InChIKeyVICBOTPDBBOWCS-UHFFFAOYSA-N
MW340.82 g/mol
LogP1.62
Rot. Bonds3

About 5-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-methylpyridazin-3-one

5-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-methylpyridazin-3-one (PubChem CID 133389044) has the molecular formula C11H9ClN6OS2 and a molecular weight of 340.82 g/mol. Its IUPAC name is 5-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-methylpyridazin-3-one
PubChem CID133389044
Molecular FormulaC11H9ClN6OS2
Molecular Weight340.82 g/mol
Exact Mass340.00
IUPAC Name5-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(Sc2nnc(-c3cccs3)n2N)c(Cl)c1=O
InChIInChI=1S/C11H9ClN6OS2/c1-17-10(19)8(12)7(5-14-17)21-11-16-15-9(18(11)13)6-3-2-4-20-6/h2-5H,13H2,1H3
InChIKeyVICBOTPDBBOWCS-UHFFFAOYSA-N
XLogP1.62
TPSA91.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.82
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-methylpyridazin-3-one with MolForge

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Related Compounds

3-(8-nitroisoquinolin-5-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 133369737
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide
CID 18289186
3-thiophen-2-yl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine
CID 133369707
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 40881127
3-thiophen-2-yl-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine
CID 133420658
(2S)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 7272673
3-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 133492805
4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 47105944
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 7272564
(2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7300168
(2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
CID 7300201
(2S)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylpropanamide
CID 27340007

Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-methylpyridazin-3-one?
The IUPAC name of 5-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-methylpyridazin-3-one (CID 133389044) is 5-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-methylpyridazin-3-one?
The canonical SMILES for 5-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-methylpyridazin-3-one is Cn1ncc(Sc2nnc(-c3cccs3)n2N)c(Cl)c1=O.
What is the InChIKey of 5-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-methylpyridazin-3-one?
The InChIKey is VICBOTPDBBOWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN6OS2/c1-17-10(19)8(12)7(5-14-17)21-11-16-15-9(18(11)13)6-3-2-4-20-6/h2-5H,13H2,1H3.
What are the key properties of 5-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-methylpyridazin-3-one?
5-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-methylpyridazin-3-one has a molecular weight of 340.82 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-methylpyridazin-3-one is sourced from PubChem (CID 133389044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).