N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide

C19H22N6O3S — CID 56578100

IUPACN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
SMILESCCn1c(CCNC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)n[nH]c1=S
InChIInChI=1S/C19H22N6O3S/c1-2-24-16(21-22-19(24)29)10-11-20-18(27)15-8-9-17(26)25(23-15)12-13-28-14-6-4-3-5-7-14/h3-9H,2,10-13H2,1H3,(H,20,27)(H,22,29)
InChIKeyOVAHOJJXSTZYNP-UHFFFAOYSA-N
MW414.49 g/mol
LogP1.57
Rot. Bonds9

About N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide

N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide (PubChem CID 56578100) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
PubChem CID56578100
Molecular FormulaC19H22N6O3S
Molecular Weight414.49 g/mol
Exact Mass414.15
IUPAC NameN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
SMILESCCn1c(CCNC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)n[nH]c1=S
InChIInChI=1S/C19H22N6O3S/c1-2-24-16(21-22-19(24)29)10-11-20-18(27)15-8-9-17(26)25(23-15)12-13-28-14-6-4-3-5-7-14/h3-9H,2,10-13H2,1H3,(H,20,27)(H,22,29)
InChIKeyOVAHOJJXSTZYNP-UHFFFAOYSA-N
XLogP1.57
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 35811130
N-nonyl-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 46549927
1-(2-methoxyethyl)-6-oxo-N-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 32934057
N-tert-butyl-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 30780750
N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 37430350
6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylic acid
CID 7131845
6-oxo-N-[2-(oxolan-2-yl)ethyl]-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 55572205
6-oxo-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 49395200
N-[(3-butoxyphenyl)methyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 55749505
4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 55017666
N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 34870934
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 55429921

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide?
The IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide (CID 56578100) is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide.
What is the SMILES notation for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide?
The canonical SMILES for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide is CCn1c(CCNC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)n[nH]c1=S.
What is the InChIKey of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide?
The InChIKey is OVAHOJJXSTZYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S/c1-2-24-16(21-22-19(24)29)10-11-20-18(27)15-8-9-17(26)25(23-15)12-13-28-14-6-4-3-5-7-14/h3-9H,2,10-13H2,1H3,(H,20,27)(H,22,29).
What are the key properties of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide?
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide has a molecular weight of 414.49 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 56578100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).