2-ethyl-6-propan-2-yl-4-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one

C14H21N5OS — CID 82443229

IUPAC2-ethyl-6-propan-2-yl-4-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
SMILESCCCn1c(-c2cc(C(C)C)nn(CC)c2=O)n[nH]c1=S
InChIInChI=1S/C14H21N5OS/c1-5-7-18-12(15-16-14(18)21)10-8-11(9(3)4)17-19(6-2)13(10)20/h8-9H,5-7H2,1-4H3,(H,16,21)
InChIKeyFGNYOIJPPZRHCX-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.72
Rot. Bonds5

About 2-ethyl-6-propan-2-yl-4-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one

2-ethyl-6-propan-2-yl-4-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one (PubChem CID 82443229) has the molecular formula C14H21N5OS and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-ethyl-6-propan-2-yl-4-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-ethyl-6-propan-2-yl-4-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
PubChem CID82443229
Molecular FormulaC14H21N5OS
Molecular Weight307.42 g/mol
Exact Mass307.15
IUPAC Name2-ethyl-6-propan-2-yl-4-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
SMILESCCCn1c(-c2cc(C(C)C)nn(CC)c2=O)n[nH]c1=S
InChIInChI=1S/C14H21N5OS/c1-5-7-18-12(15-16-14(18)21)10-8-11(9(3)4)17-19(6-2)13(10)20/h8-9H,5-7H2,1-4H3,(H,16,21)
InChIKeyFGNYOIJPPZRHCX-UHFFFAOYSA-N
XLogP2.72
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-propan-2-yl-4-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one?
The IUPAC name of 2-ethyl-6-propan-2-yl-4-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one (CID 82443229) is 2-ethyl-6-propan-2-yl-4-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one.
What is the SMILES notation for 2-ethyl-6-propan-2-yl-4-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one?
The canonical SMILES for 2-ethyl-6-propan-2-yl-4-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one is CCCn1c(-c2cc(C(C)C)nn(CC)c2=O)n[nH]c1=S.
What is the InChIKey of 2-ethyl-6-propan-2-yl-4-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one?
The InChIKey is FGNYOIJPPZRHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5OS/c1-5-7-18-12(15-16-14(18)21)10-8-11(9(3)4)17-19(6-2)13(10)20/h8-9H,5-7H2,1-4H3,(H,16,21).
What are the key properties of 2-ethyl-6-propan-2-yl-4-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one?
2-ethyl-6-propan-2-yl-4-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one has a molecular weight of 307.42 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-propan-2-yl-4-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one is sourced from PubChem (CID 82443229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).