N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-phenyltriazole-4-carboxamide

C22H20N6O3 — CID 121033610

IUPACN-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-phenyltriazole-4-carboxamide
SMILESCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3cnn(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C22H20N6O3/c1-31-18-9-7-16(8-10-18)19-11-12-21(29)27(25-19)14-13-23-22(30)20-15-24-28(26-20)17-5-3-2-4-6-17/h2-12,15H,13-14H2,1H3,(H,23,30)
InChIKeyIZWVDQDCQHOOFC-UHFFFAOYSA-N
MW416.44 g/mol
LogP1.93
Rot. Bonds7

About N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-phenyltriazole-4-carboxamide

N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-phenyltriazole-4-carboxamide (PubChem CID 121033610) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-phenyltriazole-4-carboxamide
PubChem CID121033610
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC NameN-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-phenyltriazole-4-carboxamide
SMILESCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3cnn(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C22H20N6O3/c1-31-18-9-7-16(8-10-18)19-11-12-21(29)27(25-19)14-13-23-22(30)20-15-24-28(26-20)17-5-3-2-4-6-17/h2-12,15H,13-14H2,1H3,(H,23,30)
InChIKeyIZWVDQDCQHOOFC-UHFFFAOYSA-N
XLogP1.93
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 121050358
N-[(4-methoxyphenyl)methyl]-2-phenyltriazole-4-carboxamide
CID 9400525
2-ethylsulfanyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide
CID 121033580
(E)-3-(4-methoxyphenyl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]prop-2-enamide
CID 121033283
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(4-methylbenzoyl)benzamide
CID 121033526
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-4-methoxybenzamide
CID 41241118
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 18569648
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-oxochromene-3-carboxamide
CID 16820327
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-4-methylthiadiazole-5-carboxamide
CID 121033663
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-6-piperidin-1-ylpyridazine-3-carboxamide
CID 121028008
2-(4-fluorophenyl)-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]acetamide
CID 18569662
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]propanamide
CID 41240937

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-phenyltriazole-4-carboxamide (CID 121033610) is N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-phenyltriazole-4-carboxamide is COc1ccc(-c2ccc(=O)n(CCNC(=O)c3cnn(-c4ccccc4)n3)n2)cc1.
What is the InChIKey of N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-phenyltriazole-4-carboxamide?
The InChIKey is IZWVDQDCQHOOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-31-18-9-7-16(8-10-18)19-11-12-21(29)27(25-19)14-13-23-22(30)20-15-24-28(26-20)17-5-3-2-4-6-17/h2-12,15H,13-14H2,1H3,(H,23,30).
What are the key properties of N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-phenyltriazole-4-carboxamide?
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-phenyltriazole-4-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 121033610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).