N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide

C24H30N6O3S — CID 55429921

IUPACN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
SMILESCSc1nnc(CCCNC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)n1C1CCCC1
InChIInChI=1S/C24H30N6O3S/c1-34-24-27-26-21(30(24)18-8-5-6-9-18)12-7-15-25-23(32)20-13-14-22(31)29(28-20)16-17-33-19-10-3-2-4-11-19/h2-4,10-11,13-14,18H,5-9,12,15-17H2,1H3,(H,25,32)
InChIKeyMTFZXDWUSOTEJF-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.11
Rot. Bonds11

About N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide

N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide (PubChem CID 55429921) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
PubChem CID55429921
Molecular FormulaC24H30N6O3S
Molecular Weight482.61 g/mol
Exact Mass482.21
IUPAC NameN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
SMILESCSc1nnc(CCCNC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)n1C1CCCC1
InChIInChI=1S/C24H30N6O3S/c1-34-24-27-26-21(30(24)18-8-5-6-9-18)12-7-15-25-23(32)20-13-14-22(31)29(28-20)16-17-33-19-10-3-2-4-11-19/h2-4,10-11,13-14,18H,5-9,12,15-17H2,1H3,(H,25,32)
InChIKeyMTFZXDWUSOTEJF-UHFFFAOYSA-N
XLogP3.11
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]benzamide
CID 51213819
3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273600
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine
CID 111418415
N-nonyl-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 46549927
N-(2-methoxyethyl)-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 35811130
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]pyridine-3-carboxamide
CID 51213813
1-(2-methoxyethyl)-6-oxo-N-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 32934057
6-oxo-N-[2-(oxolan-2-yl)ethyl]-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 55572205
3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoylamino]propanoic acid
CID 122000614
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(4-fluorophenyl)acetamide
CID 51213824
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 56578100
1-(2-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea
CID 51290563

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide?
The IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide (CID 55429921) is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide.
What is the SMILES notation for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide?
The canonical SMILES for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide is CSc1nnc(CCCNC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)n1C1CCCC1.
What is the InChIKey of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide?
The InChIKey is MTFZXDWUSOTEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3S/c1-34-24-27-26-21(30(24)18-8-5-6-9-18)12-7-15-25-23(32)20-13-14-22(31)29(28-20)16-17-33-19-10-3-2-4-11-19/h2-4,10-11,13-14,18H,5-9,12,15-17H2,1H3,(H,25,32).
What are the key properties of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide?
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide has a molecular weight of 482.61 g/mol, XLogP of 3.11, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 55429921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).