3-(2,4-dimethylphenyl)-5-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridazin-6-one

C14H13N5OS — CID 82445563

IUPAC3-(2,4-dimethylphenyl)-5-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridazin-6-one
SMILESCc1ccc(-c2cc(-c3nc(=S)[nH][nH]3)c(=O)[nH]n2)c(C)c1
InChIInChI=1S/C14H13N5OS/c1-7-3-4-9(8(2)5-7)11-6-10(13(20)18-16-11)12-15-14(21)19-17-12/h3-6H,1-2H3,(H,18,20)(H2,15,17,19,21)
InChIKeyDRAWQGWEBRWBDZ-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.50
Rot. Bonds2

About 3-(2,4-dimethylphenyl)-5-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridazin-6-one

3-(2,4-dimethylphenyl)-5-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridazin-6-one (PubChem CID 82445563) has the molecular formula C14H13N5OS and a molecular weight of 299.36 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-5-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-5-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridazin-6-one
PubChem CID82445563
Molecular FormulaC14H13N5OS
Molecular Weight299.36 g/mol
Exact Mass299.08
IUPAC Name3-(2,4-dimethylphenyl)-5-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridazin-6-one
SMILESCc1ccc(-c2cc(-c3nc(=S)[nH][nH]3)c(=O)[nH]n2)c(C)c1
InChIInChI=1S/C14H13N5OS/c1-7-3-4-9(8(2)5-7)11-6-10(13(20)18-16-11)12-15-14(21)19-17-12/h3-6H,1-2H3,(H,18,20)(H2,15,17,19,21)
InChIKeyDRAWQGWEBRWBDZ-UHFFFAOYSA-N
XLogP2.50
TPSA90.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-(2,5-dimethylphenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridin-2-one
CID 82519961
5-(2-bromo-5-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 81112656
3-(2,4-dimethylphenyl)-4,5-dimethyl-1H-pyridazin-6-one
CID 106516910
5-(5-methyl-2-nitrophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 65462227
2-methyl-6-(4-methylphenyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82443821
5-(6-tert-butyl-2-methyl-3-pyridinyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 82452186
6-(2,4-dimethylphenyl)-2,3-dimethylpyridine;ethane
CID 176948420
3-(2,4-dimethylphenyl)-N-ethyl-1H-pyrazole-5-carboxamide
CID 166225953
5-(4-methylthiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 79808399
4-(2,4-dimethylphenyl)-2-(6-methyl-2-pyridinyl)-1H-pyrimidin-6-one
CID 139685391
3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389889
3-methyl-5-(4-methylphenyl)-1H-pyridazin-6-one
CID 173296566

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-5-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridazin-6-one?
The IUPAC name of 3-(2,4-dimethylphenyl)-5-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridazin-6-one (CID 82445563) is 3-(2,4-dimethylphenyl)-5-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-5-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridazin-6-one?
The canonical SMILES for 3-(2,4-dimethylphenyl)-5-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridazin-6-one is Cc1ccc(-c2cc(-c3nc(=S)[nH][nH]3)c(=O)[nH]n2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-5-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridazin-6-one?
The InChIKey is DRAWQGWEBRWBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5OS/c1-7-3-4-9(8(2)5-7)11-6-10(13(20)18-16-11)12-15-14(21)19-17-12/h3-6H,1-2H3,(H,18,20)(H2,15,17,19,21).
What are the key properties of 3-(2,4-dimethylphenyl)-5-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridazin-6-one?
3-(2,4-dimethylphenyl)-5-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridazin-6-one has a molecular weight of 299.36 g/mol, XLogP of 2.50, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-5-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1H-pyridazin-6-one is sourced from PubChem (CID 82445563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).