2-methyl-4-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-propan-2-ylpyridazin-3-one

C14H21N5OS — CID 82443160

IUPAC2-methyl-4-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-propan-2-ylpyridazin-3-one
SMILESCC(C)Cn1c(-c2cc(C(C)C)nn(C)c2=O)n[nH]c1=S
InChIInChI=1S/C14H21N5OS/c1-8(2)7-19-12(15-16-14(19)21)10-6-11(9(3)4)17-18(5)13(10)20/h6,8-9H,7H2,1-5H3,(H,16,21)
InChIKeyOWZKNDSIGPYRGJ-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.48
Rot. Bonds4

About 2-methyl-4-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-propan-2-ylpyridazin-3-one

2-methyl-4-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-propan-2-ylpyridazin-3-one (PubChem CID 82443160) has the molecular formula C14H21N5OS and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-methyl-4-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-methyl-4-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-propan-2-ylpyridazin-3-one
PubChem CID82443160
Molecular FormulaC14H21N5OS
Molecular Weight307.42 g/mol
Exact Mass307.15
IUPAC Name2-methyl-4-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-propan-2-ylpyridazin-3-one
SMILESCC(C)Cn1c(-c2cc(C(C)C)nn(C)c2=O)n[nH]c1=S
InChIInChI=1S/C14H21N5OS/c1-8(2)7-19-12(15-16-14(19)21)10-6-11(9(3)4)17-18(5)13(10)20/h6,8-9H,7H2,1-5H3,(H,16,21)
InChIKeyOWZKNDSIGPYRGJ-UHFFFAOYSA-N
XLogP2.48
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropyl)-4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridazin-3-one
CID 82443366
2-ethyl-6-propan-2-yl-4-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82443229
3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridin-4-one
CID 136812505
5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-propan-2-yl-1H-pyridazin-6-one
CID 82443081
3-(2,5-dimethylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390994
1-(2-methylpropyl)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridin-2-one
CID 82524290
1-butan-2-yl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]pyridin-2-one
CID 82526822
3-(2-ethylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 114103145
3-(2-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390801
3-(furan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 843761
3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 82452246
4-(2-methylpropyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 115390973

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-propan-2-ylpyridazin-3-one?
The IUPAC name of 2-methyl-4-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-propan-2-ylpyridazin-3-one (CID 82443160) is 2-methyl-4-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 2-methyl-4-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-propan-2-ylpyridazin-3-one?
The canonical SMILES for 2-methyl-4-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-propan-2-ylpyridazin-3-one is CC(C)Cn1c(-c2cc(C(C)C)nn(C)c2=O)n[nH]c1=S.
What is the InChIKey of 2-methyl-4-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-propan-2-ylpyridazin-3-one?
The InChIKey is OWZKNDSIGPYRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5OS/c1-8(2)7-19-12(15-16-14(19)21)10-6-11(9(3)4)17-18(5)13(10)20/h6,8-9H,7H2,1-5H3,(H,16,21).
What are the key properties of 2-methyl-4-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-propan-2-ylpyridazin-3-one?
2-methyl-4-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-propan-2-ylpyridazin-3-one has a molecular weight of 307.42 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 82443160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).