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

C14H21N5OS — CID 82443366

IUPAC2-(2-methylpropyl)-4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridazin-3-one
SMILESCC(C)Cn1nc(C(C)C)cc(-c2n[nH]c(=S)n2C)c1=O
InChIInChI=1S/C14H21N5OS/c1-8(2)7-19-13(20)10(6-11(17-19)9(3)4)12-15-16-14(21)18(12)5/h6,8-9H,7H2,1-5H3,(H,16,21)
InChIKeyAOHGBFMPYLIXCN-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.48
Rot. Bonds4

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

2-(2-methylpropyl)-4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridazin-3-one (PubChem CID 82443366) has the molecular formula C14H21N5OS and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-(2-methylpropyl)-4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-(2-methylpropyl)-4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridazin-3-one
PubChem CID82443366
Molecular FormulaC14H21N5OS
Molecular Weight307.42 g/mol
Exact Mass307.15
IUPAC Name2-(2-methylpropyl)-4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridazin-3-one
SMILESCC(C)Cn1nc(C(C)C)cc(-c2n[nH]c(=S)n2C)c1=O
InChIInChI=1S/C14H21N5OS/c1-8(2)7-19-13(20)10(6-11(17-19)9(3)4)12-15-16-14(21)18(12)5/h6,8-9H,7H2,1-5H3,(H,16,21)
InChIKeyAOHGBFMPYLIXCN-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-methyl-4-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-propan-2-ylpyridazin-3-one
CID 82443160
2-ethyl-6-propan-2-yl-4-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82443229
1-(2-methylpropyl)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridin-2-one
CID 82524290
6-propan-2-yl-2-propyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one
CID 82443294
2-ethyl-6-methyl-4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82442748
4-(bromomethyl)-2-(2-methylpropyl)-6-propan-2-ylpyridazin-3-one
CID 82443355
4-(2-aminopropan-2-yl)-2-(2-methylpropyl)-6-propan-2-ylpyridazin-3-one
CID 82443362
2-(2-methylpropyl)-6-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82442359
2-ethyl-6-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82442204
5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-propan-2-yl-1H-pyridazin-6-one
CID 82443081
5-methyl-1-(2-methylpropyl)-3-propan-2-ylpyrazole
CID 178050223
2-ethyl-4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-methylpyridazin-3-one
CID 82442747

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridazin-3-one?
The IUPAC name of 2-(2-methylpropyl)-4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridazin-3-one (CID 82443366) is 2-(2-methylpropyl)-4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 2-(2-methylpropyl)-4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridazin-3-one?
The canonical SMILES for 2-(2-methylpropyl)-4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridazin-3-one is CC(C)Cn1nc(C(C)C)cc(-c2n[nH]c(=S)n2C)c1=O.
What is the InChIKey of 2-(2-methylpropyl)-4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridazin-3-one?
The InChIKey is AOHGBFMPYLIXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5OS/c1-8(2)7-19-13(20)10(6-11(17-19)9(3)4)12-15-16-14(21)18(12)5/h6,8-9H,7H2,1-5H3,(H,16,21).
What are the key properties of 2-(2-methylpropyl)-4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridazin-3-one?
2-(2-methylpropyl)-4-(4-methyl-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-(2-methylpropyl)-4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 82443366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).